(8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

C19H26O2 — CID 91124538

IUPAC(8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC[C@H]2[C@@H]3C=CC4C(O)C(=O)C=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C19H26O2/c1-11-3-7-16-14-4-5-15-12(6-8-17(20)18(15)21)13(14)9-10-19(11,16)2/h4-6,8,11-16,18,21H,3,7,9-10H2,1-2H3/t11-,12-,13-,14-,15?,16+,18?,19-/m1/s1
InChIKeyXOKNQJWDUCDCAY-MGZNEFDHSA-N
MW286.42 g/mol
LogP3.37
Rot. Bonds

About (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 91124538) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID91124538
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC[C@H]2[C@@H]3C=CC4C(O)C(=O)C=C[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C19H26O2/c1-11-3-7-16-14-4-5-15-12(6-8-17(20)18(15)21)13(14)9-10-19(11,16)2/h4-6,8,11-16,18,21H,3,7,9-10H2,1-2H3/t11-,12-,13-,14-,15?,16+,18?,19-/m1/s1
InChIKeyXOKNQJWDUCDCAY-MGZNEFDHSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (CID 91124538) is (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC[C@H]2[C@@H]3C=CC4C(O)C(=O)C=C[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XOKNQJWDUCDCAY-MGZNEFDHSA-N. The full InChI is InChI=1S/C19H26O2/c1-11-3-7-16-14-4-5-15-12(6-8-17(20)18(15)21)13(14)9-10-19(11,16)2/h4-6,8,11-16,18,21H,3,7,9-10H2,1-2H3/t11-,12-,13-,14-,15?,16+,18?,19-/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 286.42 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17R)-4-hydroxy-13,17-dimethyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91124538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).