(8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene

C21H28 — CID 154341978

IUPAC(8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
SMILESCC=C1CC[C@H]2[C@@H]3C=CC4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h4,6-8,10,13,17-19H,5,9,11-12,14H2,1-3H3/t17-,18-,19-,20-,21+/m0/s1
InChIKeySLYKGTUMVXFWMN-UQVNRYHBSA-N
MW280.46 g/mol
LogP5.84
Rot. Bonds

About (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene

(8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene (PubChem CID 154341978) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
PubChem CID154341978
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name(8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
SMILESCC=C1CC[C@H]2[C@@H]3C=CC4=CCC=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H28/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h4,6-8,10,13,17-19H,5,9,11-12,14H2,1-3H3/t17-,18-,19-,20-,21+/m0/s1
InChIKeySLYKGTUMVXFWMN-UQVNRYHBSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 55.84
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

(8S,9S,10R,13R,14S,17R)-10,13,17-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 11492722
(8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 57247760
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-3,8,9,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-11-one
CID 54174630
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 154250262
(3S,8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708618
10,13-dimethylspiro[9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 13424703
(10S,13R,17E)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 118179615
(8R,9R,10R,13S,14S)-10,13-dimethyl-3-methylidene-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-one
CID 57041810
(10R,13S,17Z)-17-ethylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58830757
(8S,9S,10R,13R,14S,17R)-17-ethyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 154411566

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene (CID 154341978) is (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene is CC=C1CC[C@H]2[C@@H]3C=CC4=CCC=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
The InChIKey is SLYKGTUMVXFWMN-UQVNRYHBSA-N. The full InChI is InChI=1S/C21H28/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h4,6-8,10,13,17-19H,5,9,11-12,14H2,1-3H3/t17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene?
(8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene has a molecular weight of 280.46 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 154341978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).