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Home> Hot Product Listed B   > BAS 03602771
58-18-4 structure

BAS 03602771

Iupac Name:(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CAS No.:58-18-4
Molecular Weight:302.45
Molecular Formula:C24H17CL2NO4 (isomer)
Names and Identifiers
Synonyms

4,4'-[(3,4,5-trimethoxyphenyl)methanediyl]bis(3-methyl-1h-pyrazol-5-ol) 4-[(3-hydroxy-5-methyl-2h-pyrazol-4-yl)(3,4,5-trimethoxyphenyl)methyl]-5-methyl-2h-pyrazol-3-ol 4-[(5-hydroxy-3-methyl-1h-pyrazol-4-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyl-1h-pyrazol-5-ol AC1MK2S0 AKOS001182237 CHEMBL1598272 EU-0046347 HMS2626E23 MCULE-6489682054 MLS000714046 MOLPORT-001-608-395 MOLPORT-038-431-602 smr000273526 sr-01000501945 SR-01000501945-1 STK072678 STOCK2S-97665 ZINC19930628

Inchi
InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
InChkey
GCKMFJBGXUYNAG-HLXURNFRSA-N
Canonical Smiles
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
Isomers Smiles
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C
Properties
Melting Point
162-168 °C(lit.)
Refractive Index
1.4800 (estimate)
Alpha
79 ° (C=1, ALCOHOL)
Safety and Handling
Risk Statements
45-63-22-20-19-11-61-60-36/37/38-38-10
Safety Statements
53-36/37-45-24/25-22
HazardClass
6.1(b)
PackingGroup
III
Transport
3249
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 58-18-4 EC: BAS 03602771 ·ECHA C&L Inventory for CAS: CAS: 58-18-4 EC: BAS 03602771
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Carcinogenicity, Category 1B

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H350 May cause cancer

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

Computational chemical data
  • Molecular Weight:302.45g/mol
  • Molecular Formula:C24H17CL2NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.4
  • Exact Mass:302.225
  • Monoisotopic Mass:302.225
  • Complexity:550
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:6
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCI AqBSAAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
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