(8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C19H24O3 — CID 13243723

IUPAC(8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(O)=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h7,11-12,22H,3-6,8-10H2,1-2H3/t11-,12-,18+,19-/m0/s1
InChIKeyNISROAGKDUOIJZ-OSNZZGBFSA-N
MW300.40 g/mol
LogP3.89
Rot. Bonds

About (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 13243723) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID13243723
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C(O)=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H24O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h7,11-12,22H,3-6,8-10H2,1-2H3/t11-,12-,18+,19-/m0/s1
InChIKeyNISROAGKDUOIJZ-OSNZZGBFSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 13243723) is (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C(O)=C1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is NISROAGKDUOIJZ-OSNZZGBFSA-N. The full InChI is InChI=1S/C19H24O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h7,11-12,22H,3-6,8-10H2,1-2H3/t11-,12-,18+,19-/m0/s1.
What are the key properties of (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 300.40 g/mol, XLogP of 3.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 13243723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).