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

C20H28O3 — CID 66708059

IUPAC(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1=CC2=C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h6,8,10-11,13-15,17-18,21-22H,4-5,7,9H2,1-3H3/t13-,14-,15-,17-,18-,19-,20-/m0/s1
InChIKeyDZNBRFXJITUZSV-VJLCOJPHSA-N
MW316.44 g/mol
LogP3.20
Rot. Bonds1

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

(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 66708059) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID66708059
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1=CC2=C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIInChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h6,8,10-11,13-15,17-18,21-22H,4-5,7,9H2,1-3H3/t13-,14-,15-,17-,18-,19-,20-/m0/s1
InChIKeyDZNBRFXJITUZSV-VJLCOJPHSA-N
XLogP3.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708514
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708948
(8R,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 90954980
(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11551008
[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11529982
(3S,8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708618
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055849
(10R,13S,17S)-3-diazenyl-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 91316974
(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708181
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]chromene-1,7-diol
CID 66708260
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,7,9b,10,11-decahydroindeno[5,4-f]thiochromene-1,7-diol
CID 66708097
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (CID 66708059) is (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is COC1=CC2=C[C@@H](O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is DZNBRFXJITUZSV-VJLCOJPHSA-N. The full InChI is InChI=1S/C20H28O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h6,8,10-11,13-15,17-18,21-22H,4-5,7,9H2,1-3H3/t13-,14-,15-,17-,18-,19-,20-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 316.44 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17S)-7-methoxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 66708059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).