5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C24H32O4 — CID 171119420

IUPAC5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1C3=C[C@@H](O)[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6,12-13,15-18,20,22,25-26H,4-5,7-11H2,1-2H3/t15-,16-,17-,18+,20-,22+,23+,24+/m1/s1
InChIKeyFAFGVVFWBPTHIW-RZAYARLVSA-N
MW384.52 g/mol
LogP4.02
Rot. Bonds1

About 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 171119420) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

Compound Name5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID171119420
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1C3=C[C@@H](O)[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6,12-13,15-18,20,22,25-26H,4-5,7-11H2,1-2H3/t15-,16-,17-,18+,20-,22+,23+,24+/m1/s1
InChIKeyFAFGVVFWBPTHIW-RZAYARLVSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 162944552
5-[(1S,2S,4S,6R,7R,10R,11S,14S,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 124744704
5-[(1S,2R,4S,6S,7S,10R,11R,14R,16S)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
CID 154831992
5-[(3S,5S,9S,10S,13R,14S,16R,17R)-3,7,14,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 18293344
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;phosphoric acid
CID 121454533
[(3S,5S,8S,9R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 125040513
[(3R,5R,8R,9S,10R,13R,14S,16R,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 176519934
[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 11969542
1-[(5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102093799
5-[(10S,13S,14S)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 171036433
5-[(3S,5S,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 163002601
5-[(3S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 53232357

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The IUPAC name of 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 171119420) is 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.
What is the SMILES notation for 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The canonical SMILES for 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1C3=C[C@@H](O)[C@H](c4ccc(=O)oc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
The InChIKey is FAFGVVFWBPTHIW-RZAYARLVSA-N. The full InChI is InChI=1S/C24H32O4/c1-23-9-7-16(25)11-15(23)4-5-17-18(23)8-10-24(2)19(17)12-20(26)22(24)14-3-6-21(27)28-13-14/h3,6,12-13,15-18,20,22,25-26H,4-5,7-11H2,1-2H3/t15-,16-,17-,18+,20-,22+,23+,24+/m1/s1.
What are the key properties of 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?
5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 384.52 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5R,8R,9S,10S,13R,16R,17S)-3,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 171119420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).