(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H34O — CID 22295394

IUPAC(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)CC1=O
InChIInChI=1S/C21H34O/c1-13(2)17-12-18-14(11-20(17)22)6-7-16-15(18)8-10-21(3)9-4-5-19(16)21/h13-19H,4-12H2,1-3H3/t14-,15-,16+,17+,18-,19-,21-/m0/s1
InChIKeyHGMANOWRPMYPFZ-DRVWLEDGSA-N
MW302.50 g/mol
LogP5.48
Rot. Bonds1

About (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one

(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 22295394) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID22295394
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)CC1=O
InChIInChI=1S/C21H34O/c1-13(2)17-12-18-14(11-20(17)22)6-7-16-15(18)8-10-21(3)9-4-5-19(16)21/h13-19H,4-12H2,1-3H3/t14-,15-,16+,17+,18-,19-,21-/m0/s1
InChIKeyHGMANOWRPMYPFZ-DRVWLEDGSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 22295394) is (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)[C@H]1C[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)CCC[C@@H]32)CC1=O.
What is the InChIKey of (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is HGMANOWRPMYPFZ-DRVWLEDGSA-N. The full InChI is InChI=1S/C21H34O/c1-13(2)17-12-18-14(11-20(17)22)6-7-16-15(18)8-10-21(3)9-4-5-19(16)21/h13-19H,4-12H2,1-3H3/t14-,15-,16+,17+,18-,19-,21-/m0/s1.
What are the key properties of (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one?
(2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 302.50 g/mol, XLogP of 5.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8R,9R,10S,13S,14S)-13-methyl-2-propan-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22295394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).