(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C21H30O — CID 87191294

IUPAC(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1CCC2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C1=C
InChIInChI=1S/C21H30O/c1-13-5-6-15-7-8-16-17-9-10-19(22)20(17,3)12-11-18(16)21(15,4)14(13)2/h15-18H,1-2,5-12H2,3-4H3/t15?,16-,17-,18-,20-,21-/m0/s1
InChIKeyWMQQQNIGDRVSPY-QCDWPJGMSA-N
MW298.47 g/mol
LogP5.32
Rot. Bonds

About (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 87191294) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID87191294
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1CCC2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C1=C
InChIInChI=1S/C21H30O/c1-13-5-6-15-7-8-16-17-9-10-19(22)20(17,3)12-11-18(16)21(15,4)14(13)2/h15-18H,1-2,5-12H2,3-4H3/t15?,16-,17-,18-,20-,21-/m0/s1
InChIKeyWMQQQNIGDRVSPY-QCDWPJGMSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(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
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(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
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413
(1E,8R,9S,10S,13S,14S)-1-ethylidene-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 69133308
(5R,8S,9S,10S,13S,14S)-1-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 71270794
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 87191294) is (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C=C1CCC2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)C1=C.
What is the InChIKey of (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is WMQQQNIGDRVSPY-QCDWPJGMSA-N. The full InChI is InChI=1S/C21H30O/c1-13-5-6-15-7-8-16-17-9-10-19(22)20(17,3)12-11-18(16)21(15,4)14(13)2/h15-18H,1-2,5-12H2,3-4H3/t15?,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 298.47 g/mol, XLogP of 5.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10,13-dimethyl-1,2-dimethylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87191294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).