(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one

C19H28O — CID 125027877

IUPAC(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)C=C[C@H]12
InChIInChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h8-9,13-16H,3-7,10-12H2,1-2H3/t13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyHAUVDKBDLCXMEG-AUTURXRWSA-N
MW272.43 g/mol
LogP4.76
Rot. Bonds

About (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one

(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 125027877) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID125027877
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)C=C[C@H]12
InChIInChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h8-9,13-16H,3-7,10-12H2,1-2H3/t13-,14-,15-,16-,18-,19+/m1/s1
InChIKeyHAUVDKBDLCXMEG-AUTURXRWSA-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

Analyze (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(8R,9R,10S,13S,14S)-16-bromo-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67650259
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 45043776
(5R,8S,9R,10R,13R,14R,15R)-15-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125027872
(4aS,4bR,6aR,10aS,10bR,12aS)-2-hydroxy-10a,12a-dimethyl-4a,4b,5,6,6a,7,8,9,10,10b,11,12-dodecahydro-4H-naphtho[2,1-f]isoquinoline-1,3-dione
CID 134917921
(5R,8R,9S,10S,13S,14S)-15-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154182860
1-[(5R,8R,9S,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125035479
(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 134354077
(14S,15R)-10,13,15-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-ol
CID 23738055
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 152778289
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one (CID 125027877) is (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)C=C[C@H]12.
What is the InChIKey of (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is HAUVDKBDLCXMEG-AUTURXRWSA-N. The full InChI is InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h8-9,13-16H,3-7,10-12H2,1-2H3/t13-,14-,15-,16-,18-,19+/m1/s1.
What are the key properties of (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one?
(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-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 (5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 125027877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).