(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

C19H28O — CID 57049057

IUPAC(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
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC(=O)[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28O/c1-18-11-4-6-15(18)14-9-8-13-5-3-7-17(20)19(13,2)16(14)10-12-18/h4,11,13-16H,3,5-10,12H2,1-2H3/t13?,14-,15-,16+,18-,19-/m0/s1
InChIKeyPCCXXWRIPXOGCR-PRCNVORZSA-N
MW272.43 g/mol
LogP4.76
Rot. Bonds

About (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

(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 (PubChem CID 57049057) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57049057
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(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
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC(=O)[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H28O/c1-18-11-4-6-15(18)14-9-8-13-5-3-7-17(20)19(13,2)16(14)10-12-18/h4,11,13-16H,3,5-10,12H2,1-2H3/t13?,14-,15-,16+,18-,19-/m0/s1
InChIKeyPCCXXWRIPXOGCR-PRCNVORZSA-N
XLogP4.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.76
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

(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
(8S,9R,10S,13R,14S)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 57251518
(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
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 154085855
(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
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 174396751
(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
(3R,5S,8R,9S,10S,13R,14S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10967788
2-[(8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-yl]acetic acid
CID 174909604
(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-1,17-dione
CID 99572898
[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658
2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 102329614

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC(=O)[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (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?
The InChIKey is PCCXXWRIPXOGCR-PRCNVORZSA-N. The full InChI is InChI=1S/C19H28O/c1-18-11-4-6-15(18)14-9-8-13-5-3-7-17(20)19(13,2)16(14)10-12-18/h4,11,13-16H,3,5-10,12H2,1-2H3/t13?,14-,15-,16+,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 272.43 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57049057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).