(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one

C19H28O2 — CID 23618146

IUPAC(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
SMILESC[C@@H]1CC2=CCCC(=O)[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIInChI=1S/C19H28O2/c1-11-10-12-4-3-5-15(20)18(12)13-8-9-19(2)14(17(11)13)6-7-16(19)21/h4,11,13-14,16-18,21H,3,5-10H2,1-2H3/t11-,13+,14+,16+,17-,18+,19+/m1/s1
InChIKeyRMYUMZHLOHTMCD-VVJIVDIYSA-N
MW288.43 g/mol
LogP3.74
Rot. Bonds

About (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one (PubChem CID 23618146) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
PubChem CID23618146
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
SMILESC[C@@H]1CC2=CCCC(=O)[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIInChI=1S/C19H28O2/c1-11-10-12-4-3-5-15(20)18(12)13-8-9-19(2)14(17(11)13)6-7-16(19)21/h4,11,13-14,16-18,21H,3,5-10H2,1-2H3/t11-,13+,14+,16+,17-,18+,19+/m1/s1
InChIKeyRMYUMZHLOHTMCD-VVJIVDIYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one (CID 23618146) is (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one is C[C@@H]1CC2=CCCC(=O)[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
The InChIKey is RMYUMZHLOHTMCD-VVJIVDIYSA-N. The full InChI is InChI=1S/C19H28O2/c1-11-10-12-4-3-5-15(20)18(12)13-8-9-19(2)14(17(11)13)6-7-16(19)21/h4,11,13-14,16-18,21H,3,5-10H2,1-2H3/t11-,13+,14+,16+,17-,18+,19+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one?
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one has a molecular weight of 288.43 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 23618146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).