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

C21H30O7 — CID 67828726

IUPAC2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@]12C=CC(O)(O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C(=O)CO
InChIInChI=1S/C21H30O7/c1-18-5-6-20(26,27)8-11(18)3-4-12-13-7-15(24)21(28,16(25)10-22)19(13,2)9-14(23)17(12)18/h5-6,8,12-15,17,22-24,26-28H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15+,17+,18-,19-,21+/m0/s1
InChIKeyMWOHHQKFMRMCNF-QZSACAIQSA-N
MW394.46 g/mol
LogP-0.36
Rot. Bonds2

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

2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 67828726) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID67828726
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESC[C@]12C=CC(O)(O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C(=O)CO
InChIInChI=1S/C21H30O7/c1-18-5-6-20(26,27)8-11(18)3-4-12-13-7-15(24)21(28,16(25)10-22)19(13,2)9-14(23)17(12)18/h5-6,8,12-15,17,22-24,26-28H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15+,17+,18-,19-,21+/m0/s1
InChIKeyMWOHHQKFMRMCNF-QZSACAIQSA-N
XLogP-0.36
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
[2-oxo-2-[(10R,11S,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 24965328
(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 42619747
2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate
CID 88831867
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(8S,9S,10R,11S,13S,14S,16R,17S)-17-[(1S)-1,2-dihydroxyethyl]-11,16,17-trihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 91810678
3-hydroxy-1-[(8S,9S,10R,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]butane-1,2-dione
CID 57159062
(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 137371218

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 67828726) is 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone is C[C@]12C=CC(O)(O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@@]2(O)C(=O)CO.
What is the InChIKey of 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is MWOHHQKFMRMCNF-QZSACAIQSA-N. The full InChI is InChI=1S/C21H30O7/c1-18-5-6-20(26,27)8-11(18)3-4-12-13-7-15(24)21(28,16(25)10-22)19(13,2)9-14(23)17(12)18/h5-6,8,12-15,17,22-24,26-28H,3-4,7,9-10H2,1-2H3/t12-,13-,14-,15+,17+,18-,19-,21+/m0/s1.
What are the key properties of 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone?
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 394.46 g/mol, XLogP of -0.36, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,16R,17R)-3,3,11,16,17-pentahydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 67828726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).