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Cyclopent[hi]acephenanthrylene structure
Cyclopent[hi]acephenanthrylene structure

Cyclopent[hi]acephenanthrylene

Iupac Name:(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CAS No.:68-96-2
Molecular Weight:330.468
1. Names and Identifiers
1.1 Name
Cyclopent[hi]acephenanthrylene
1.2 Synonyms

6,7-ethenoacephenanthrylene AC1L44OI ACMC-1C7OK AKOS030591531 CTK0I0752 cyclopent(hi)acephenanthrylene CYCLOPENTA(HI)ACEPHENANTHRYLENE dicyclopenta[jk,mn]phenanthrene DTXSID70150905

1.3 CAS No.
68-96-2
1.4 CID
6238
1.5 EINECS(EC#)
251-381-7
1.6 Molecular Formula
C20H14 (isomer)
1.7 Inchi
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
1.8 InChkey
DBPWSSGDRRHUNT-CEGNMAFCSA-N
1.9 Canonical Smiles
CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
1.10 Isomers Smiles
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
2. 3D Conformer
3. Properties
3.1 Melting Point
276℃
3.2 Refractive Index
90 ° (C=1, CHCl3)
3.3 Flash Point
101 ºC
4. Safety and Handling
4.1 Risk Statements
61
4.2 Safety Statements
53-22-36/37/39-45
4.3 Transport
UN1230 - class 3 - PG 2 - Methanol, solution
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage 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

6. Computational chemical data
  • Molecular Weight:330.468g/mol
  • Molecular Formula:C20H14
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.2
  • Exact Mass:330.219
  • Monoisotopic Mass:330.219
  • Complexity:635
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:54.4A^2
  • Heavy Atom Count:24
  • 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 AqBSAAIAAAAgAAAACAFAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAA AA==
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