(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol

C20H30O3 — CID 69492537

IUPAC(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol
SMILESCO[C@H]1CC2C=C(O)C(O)=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H30O3/c1-19-7-4-5-13(19)18-14(6-8-19)20(2)11-16(22)15(21)9-12(20)10-17(18)23-3/h9,11-14,17-18,21-22H,4-8,10H2,1-3H3/t12?,13-,14-,17-,18-,19-,20-/m0/s1
InChIKeyPBSGPKWZIMYKLA-MTBSZBKMSA-N
MW318.46 g/mol
LogP4.76
Rot. Bonds1

About (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol

(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol (PubChem CID 69492537) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol.

Molecular Properties

Compound Name(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol
PubChem CID69492537
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol
SMILESCO[C@H]1CC2C=C(O)C(O)=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H30O3/c1-19-7-4-5-13(19)18-14(6-8-19)20(2)11-16(22)15(21)9-12(20)10-17(18)23-3/h9,11-14,17-18,21-22H,4-8,10H2,1-3H3/t12?,13-,14-,17-,18-,19-,20-/m0/s1
InChIKeyPBSGPKWZIMYKLA-MTBSZBKMSA-N
XLogP4.76
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol with MolForge

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Related Compounds

[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892
(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 45043725
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol
CID 90949585
(8S,9R,10R,13S,14S)-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70622313
[(3R,5R,7S,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 99572082
[(7R,8S,9S,10S,13S,14S)-1,1-diacetyloxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 67668397
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 54139953
(8S,9S,13S,14S)-7-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6-carboxamide
CID 71272675
(8S,9R,10R,13S,14S)-2-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57324801
(3aS,3bS,9aR,9bR,11aS)-8-hydroxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57180848

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol?
The IUPAC name of (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol (CID 69492537) is (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol.
What is the SMILES notation for (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol?
The canonical SMILES for (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol is CO[C@H]1CC2C=C(O)C(O)=C[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol?
The InChIKey is PBSGPKWZIMYKLA-MTBSZBKMSA-N. The full InChI is InChI=1S/C20H30O3/c1-19-7-4-5-13(19)18-14(6-8-19)20(2)11-16(22)15(21)9-12(20)10-17(18)23-3/h9,11-14,17-18,21-22H,4-8,10H2,1-3H3/t12?,13-,14-,17-,18-,19-,20-/m0/s1.
What are the key properties of (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol?
(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol has a molecular weight of 318.46 g/mol, XLogP of 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol is sourced from PubChem (CID 69492537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).