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Aconitane-3,8,13,14,15-pentol,20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1a,3a,6a,14a,15a,16b)- structure
Aconitane-3,8,13,14,15-pentol,20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1a,3a,6a,14a,15a,16b)- structure

Aconitane-3,8,13,14,15-pentol,20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1a,3a,6a,14a,15a,16b)-

Iupac Name:[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CAS No.: 114977-28-5
Molecular Weight:807.89
Modify Date.: 2022-02-11 09:59
1. Names and Identifiers
1.1 Name
Aconitane-3,8,13,14,15-pentol,20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1a,3a,6a,14a,15a,16b)-
1.2 Synonyms

Aconine-14-(4-methoxybenzoate) Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 14-(4-methoxybenzoate), (1α,3α,6α,14α,15α,16β)-

1.3 CAS No.
114977-28-5
1.4 CID
148124
1.5 Molecular Formula
C22H22O10 (isomer)
1.6 Inchi
InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
1.7 InChkey
ZDZOTLJHXYCWBA-VCVYQWHSSA-N
1.8 Canonical Smiles
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
1.9 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]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
2. Properties
3.1 Density
2.64
3.1 Melting point
232℃
3.1 Boiling point
591.5°Cat760mmHg
3.1 Refractive index
1.618
3.1 Flash Point
°C
3.1 Vapour pressure
5.61X10-27 mm Hg at 25 deg C (est)
3.1 Precise Quality
807.34700
3.1 PSA
224.45000
3.1 logP
3.65050
3.1 pKa
11.84±0.70(Predicted)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36/37
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 RIDADR
1544
4.1 WGK Germany
3
4.1 RTECS
DA4172750
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

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

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

Response

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 807.89g/mol
  • Molecular Formula: C22H22O10
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 807.34660536
  • Monoisotopic Mass: 807.34660536
  • Complexity: 1660
  • Rotatable Bond Count: 13
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 14
  • Topological Polar Surface Area: 224
  • Heavy Atom Count: 58
  • Defined Atom Stereocenter Count: 11
  • 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: AAADcfB+PAAAAAAAAAAAAAAAAABIAAAAAAAwYMEAAAAaIACBQAAAHgAQCAAAD3zhmAYyCILABgCIAqDSGAKCAAAkAAAIiIFIDMkLNj6AtRmOcQhn9gEbuYfa7PzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==
6. Question & Answer
  • Docetaxel works by disrupting the microtubular network in cells, which is essential for cell division and other normal cellular functions. Docetaxel interferes with the function of microtubules, resulting in inactive microtubule bundles, causing cells to die. Uses Approved in treatment of breast ca...
8. Realated Product Infomation