(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C20H28O — CID 152780151

IUPAC(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
InChIInChI=1S/C20H28O/c1-13-15-7-6-14-16-5-4-10-19(16,2)11-8-17(14)20(15,3)12-9-18(13)21/h4,10,14,16-17H,5-9,11-12H2,1-3H3/t14-,16-,17-,19-,20-/m0/s1
InChIKeyUNYOWJROVWHGFD-CBOSDZJASA-N
MW284.44 g/mol
LogP5.07
Rot. Bonds

About (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 152780151) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID152780151
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
InChIInChI=1S/C20H28O/c1-13-15-7-6-14-16-5-4-10-19(16,2)11-8-17(14)20(15,3)12-9-18(13)21/h4,10,14,16-17H,5-9,11-12H2,1-3H3/t14-,16-,17-,19-,20-/m0/s1
InChIKeyUNYOWJROVWHGFD-CBOSDZJASA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(10R,13S)-17-(1-fluoroethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91022633
17-(1-fluoro-2-hydroxyethylidene)-4,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 72585633
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
(8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-1-one
CID 57049057
(5R,8S,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-1-one
CID 68931494
(8R,9R,10R,13S,14R,17S)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125032210
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-4,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734746
(3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]quinolin-7-one
CID 11289197
(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 151935010
13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18459207
(8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11233476
(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 154342588

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 152780151) is (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is CC1=C2CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O.
What is the InChIKey of (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UNYOWJROVWHGFD-CBOSDZJASA-N. The full InChI is InChI=1S/C20H28O/c1-13-15-7-6-14-16-5-4-10-19(16,2)11-8-17(14)20(15,3)12-9-18(13)21/h4,10,14,16-17H,5-9,11-12H2,1-3H3/t14-,16-,17-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 284.44 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S)-4,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 152780151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).