(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C20H26 — CID 57209129

IUPAC(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C[C@@H]1Cc2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H26/c1-3-14-13-15-7-4-5-8-16(15)17-10-12-20(2)11-6-9-18(20)19(14)17/h3-5,7-8,14,17-19H,1,6,9-13H2,2H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyNHXXCNZBVGMQQP-QSWMPLQWSA-N
MW266.43 g/mol
LogP5.34
Rot. Bonds1

About (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 57209129) has the molecular formula C20H26 and a molecular weight of 266.43 g/mol. Its IUPAC name is (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
PubChem CID57209129
Molecular FormulaC20H26
Molecular Weight266.43 g/mol
Exact Mass266.20
IUPAC Name(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
SMILESC=C[C@@H]1Cc2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H26/c1-3-14-13-15-7-4-5-8-16(15)17-10-12-20(2)11-6-9-18(20)19(14)17/h3-5,7-8,14,17-19H,1,6,9-13H2,2H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyNHXXCNZBVGMQQP-QSWMPLQWSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7R,8S,9S,13S,14S)-7-(11-butylsulfonylundecyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 154477226
(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene
CID 154357257
ethane;(1R,2R,9R,12R)-9-methyltetracyclo[10.8.0.02,9.013,18]icosa-13,15,17-triene
CID 142141832
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;sulfamic acid
CID 67413853
(8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide
CID 71272675
13,16-dimethyl-7-phenyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 142082176
(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 23519610
(8S,9R,13S,14S)-9-ethenyl-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
CID 90729178
11-[(7S,13S)-2-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]undec-10-enoic acid
CID 57256162
(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-amine
CID 54057772
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890
(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154999207

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 57209129) is (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C=C[C@@H]1Cc2ccccc2[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
The InChIKey is NHXXCNZBVGMQQP-QSWMPLQWSA-N. The full InChI is InChI=1S/C20H26/c1-3-14-13-15-7-4-5-8-16(15)17-10-12-20(2)11-6-9-18(20)19(14)17/h3-5,7-8,14,17-19H,1,6,9-13H2,2H3/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?
(7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 266.43 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,9S,13S,14S)-7-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 57209129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).