(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

C21H32 — CID 57247760

IUPAC(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
SMILESCC=C1CC[C@H]2[C@@H]3C=CC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32/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/h4,8,10,16-19H,5-7,9,11-14H2,1-3H3/t16?,17-,18-,19-,20-,21+/m0/s1
InChIKeyGCOZVQVQPPTODA-RDQPJNLGSA-N
MW284.49 g/mol
LogP6.14
Rot. Bonds

About (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

(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 (PubChem CID 57247760) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57247760
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name(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
SMILESCC=C1CC[C@H]2[C@@H]3C=CC4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32/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/h4,8,10,16-19H,5-7,9,11-14H2,1-3H3/t16?,17-,18-,19-,20-,21+/m0/s1
InChIKeyGCOZVQVQPPTODA-RDQPJNLGSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(8S,9S,10R,13S,14S)-17-ethylidene-10,13-dimethyl-3,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene
CID 154341978
(3E,3aS,7aS)-3-ethylidene-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-indene
CID 21160609
(4R)-4-[(5R,8R,9R,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 11868128
(4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11869014
(4S)-4-[(5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11869015
[(8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91585342
methyl 4-(10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 2748229
methyl (4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99566037
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC=C1CC[C@H]2[C@@H]3C=CC4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is GCOZVQVQPPTODA-RDQPJNLGSA-N. The full InChI is InChI=1S/C21H32/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/h4,8,10,16-19H,5-7,9,11-14H2,1-3H3/t16?,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 284.49 g/mol, XLogP of 6.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57247760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).