(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C19H28O — CID 11868195

IUPAC(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@@H]1C1=C(CC2)[C@@]2(C)CCC(=O)C[C@H]2CC1
InChIInChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,16H,3-12H2,1-2H3/t13-,16-,18+,19+/m1/s1
InChIKeyQMFWDGUJJCDOQG-OLQIXAPSSA-N
MW272.43 g/mol
LogP5.05
Rot. Bonds

About (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 11868195) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID11868195
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@@H]1C1=C(CC2)[C@@]2(C)CCC(=O)C[C@H]2CC1
InChIInChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,16H,3-12H2,1-2H3/t13-,16-,18+,19+/m1/s1
InChIKeyQMFWDGUJJCDOQG-OLQIXAPSSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,10R,13S,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868053
(5S,10S,13R,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868052
(9S,10S,13S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67830284
(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57066138
(5R,9R,10S,13S)-10,13-dimethyl-2,4,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 169433593
3-[(9R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262727
2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
CID 143082204
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 154162701
(4aS,10aR)-6-hydroxy-4a,7-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 132989043
(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
CID 69396880
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 11868195) is (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@@H]1C1=C(CC2)[C@@]2(C)CCC(=O)C[C@H]2CC1.
What is the InChIKey of (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QMFWDGUJJCDOQG-OLQIXAPSSA-N. The full InChI is InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,16H,3-12H2,1-2H3/t13-,16-,18+,19+/m1/s1.
What are the key properties of (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 272.43 g/mol, XLogP of 5.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 11868195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).