(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

C20H28O3 — CID 66708208

IUPAC(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCO[C@H]1CC2C[C@@H](O)C=C[C@]2(C)C2=C1[C@@H]1C=C[C@H](O)[C@@]1(C)CC2
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/h4-6,8,12-14,16-17,21-22H,7,9-11H2,1-3H3/t12?,13-,14-,16-,17-,19-,20-/m0/s1
InChIKeyYLSUCXNIMJYFKS-VVXNELQXSA-N
MW316.44 g/mol
LogP2.99
Rot. Bonds1

About (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 66708208) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID66708208
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCO[C@H]1CC2C[C@@H](O)C=C[C@]2(C)C2=C1[C@@H]1C=C[C@H](O)[C@@]1(C)CC2
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/h4-6,8,12-14,16-17,21-22H,7,9-11H2,1-3H3/t12?,13-,14-,16-,17-,19-,20-/m0/s1
InChIKeyYLSUCXNIMJYFKS-VVXNELQXSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708615
[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate
CID 66707999
(10R,13S,14S)-7-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66707778
(10R,13S,14R)-17-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707950
(3R,5S,7S,10R,13S,14R,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708167
(3R,5S,7S,9R,10R,13S,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708249
(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708611
(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708837
(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one
CID 123565276
(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785
(3R,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 67055749
(3R,5S,7S,9R,10R,13S,17S)-17-amino-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708046

Frequently Asked Questions

What is the IUPAC name of (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (CID 66708208) is (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is CO[C@H]1CC2C[C@@H](O)C=C[C@]2(C)C2=C1[C@@H]1C=C[C@H](O)[C@@]1(C)CC2.
What is the InChIKey of (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is YLSUCXNIMJYFKS-VVXNELQXSA-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/h4-6,8,12-14,16-17,21-22H,7,9-11H2,1-3H3/t12?,13-,14-,16-,17-,19-,20-/m0/s1.
What are the key properties of (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 316.44 g/mol, XLogP of 2.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 66708208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).