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Home> Encyclopedia > Hot Product Listed 7   > 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a...
27548-93-2 structure

7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-,(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-

CAS No.:27548-93-2
Molecular Weight:586.634
Molecular Formula:C31H38O11 (isomer)
Names and Identifiers
Synonyms

(1s,2s,3r,4s,7r,9s,10s,12r,15s)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0(3),(1)?.0?,?]heptadec-13-en-2-yl benzoate (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12-(benzoyloxy)-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12 (2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [2ar-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha)]-6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one 1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))- 13-o-de[(2r,3s)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]paclitaxel (baccatin iii) 40K5PZ0K67 548b932 5beta,20-epoxy-1,7beta,13alpha-trihydroxy-9-oxotax-11-ene-2alpha,4alpha,10beta-triyl 4,10-diacetate 2-benzoate 7,11-methano-5h-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2ar-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))- 7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one,6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-,[2aR-(2aa,4b,4ab,6b,9a,11a,12a,12aa,12ba)]- AB0021839 AC1L234D AK162929 AKOS024462641 b(2ah)-diyl diacetate baccatin iii baccatin iii, >=95% (hplc) baccatine iii C11900 CCG-208344 CHEBI:32898 CHEMBL288043 EX-A832 LS-183707 mfcd00153921 MOLPORT-003-940-535 nsc 330753 OVMSOCFBDVBLFW-VHLOTGQHSA-N Q-100350 SCHEMBL3118475 ST24046003 unii-40k5pz0k67 W1317 ZINC4102268

Inchi
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChkey
OVMSOCFBDVBLFW-VHLOTGQHSA-N
Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Isomers Smiles
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C
[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
Properties
Appearance
White to Off-White Powder
Density
1.38
Melting Point
229-234℃
Boiling Point
713.6 °C at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.5455-1.5475
Flash Point
226.9 °C
Solubility
insoluble in water
Storage temp
2-8°C
Safety and Handling
Hazard Codes
T
Risk Statements
R45
Safety Statements
S24/25
HazardClass
6.1(b)
Safety

Safety Information of Baccatin III (CAS NO.27548-93-2):
Hazard Codes: TToxic
Risk Statements: 45-46-22-36/37/38-48/20/22 
20:  Harmful by inhalation 
22:  Harmful if swallowed 
36:  Irritating to the eyes 
37:  Irritating to the respiratory system 
38:  Irritating to the skin 
45:  May cause cancer 
46:  May cause heritable genetic damage 
48:  Danger of serious damage to health by prolonged exposure 
Safety Statements: 53-22-26-36/37/39-45-24/25
22:  Do not breathe dust 
24:  Avoid contact with skin 
25:  Avoid contact with eyes 
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36:  Wear suitable protective clothing  
37:  Wear suitable gloves 
39:  Wear eye/face protection  
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
53:  Avoid exposure - obtain special instruction before use 

PackingGroup
III
Transport
1544
Specification

 Baccatin III ,its CAS NO. is 27548-93-2,the synonyms is NSC 330753 ; 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR-(2aalpha,4beta,4abeta,6beta,9alpha,11alpha,12alpha,12aalpha,12balpha))- .

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H350 May cause cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:586.634g/mol
  • Molecular Formula:C31H38O11
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:586.241
  • Monoisotopic Mass:586.241
  • Complexity:1200
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:166A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4PAAAAAAAAAAAAAAAAABIAAAAAAAwYIAAAAAaIACBAAAAGgAACAAAD1SgmAIyCIAABgCI AqDSCAICAAAkAAAIiAFACMgJNjaANRyCcQAl4AELuYfK7PzPgAAAAAAAAABCAAYQADCAAAAAAAAA AA==
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