2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid

C21H25ClO6 — CID 22788398

IUPAC2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12Cl
InChIInChI=1S/C21H25ClO6/c1-18-7-5-12(23)9-11(18)3-4-14-13-6-8-20(28,16(25)17(26)27)19(13,2)10-15(24)21(14,18)22/h5,7,9,13-15,24,28H,3-4,6,8,10H2,1-2H3,(H,26,27)/t13-,14-,15-,18-,19-,20-,21-/m0/s1
InChIKeyPKVGVXDZIHGCIA-RXKCZQJNSA-N
MW408.88 g/mol
LogP2.01
Rot. Bonds2

About 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid

2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid (PubChem CID 22788398) has the molecular formula C21H25ClO6 and a molecular weight of 408.88 g/mol. Its IUPAC name is 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
PubChem CID22788398
Molecular FormulaC21H25ClO6
Molecular Weight408.88 g/mol
Exact Mass408.13
IUPAC Name2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12Cl
InChIInChI=1S/C21H25ClO6/c1-18-7-5-12(23)9-11(18)3-4-14-13-6-8-20(28,16(25)17(26)27)19(13,2)10-15(24)21(14,18)22/h5,7,9,13-15,24,28H,3-4,6,8,10H2,1-2H3,(H,26,27)/t13-,14-,15-,18-,19-,20-,21-/m0/s1
InChIKeyPKVGVXDZIHGCIA-RXKCZQJNSA-N
XLogP2.01
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid 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

17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
9,11-dichloro-17-hydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3465914
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22874602
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6605
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
[2-[(8R,9S,10S,11R,13S,14R,17S)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124937910
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88714746
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
17-(2-aminoacetyl)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 59223631
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-17-(2-sulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 131717397
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-[(2S)-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 56841872

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid (CID 22788398) is 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12Cl.
What is the InChIKey of 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
The InChIKey is PKVGVXDZIHGCIA-RXKCZQJNSA-N. The full InChI is InChI=1S/C21H25ClO6/c1-18-7-5-12(23)9-11(18)3-4-14-13-6-8-20(28,16(25)17(26)27)19(13,2)10-15(24)21(14,18)22/h5,7,9,13-15,24,28H,3-4,6,8,10H2,1-2H3,(H,26,27)/t13-,14-,15-,18-,19-,20-,21-/m0/s1.
What are the key properties of 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid?
2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid has a molecular weight of 408.88 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid is sourced from PubChem (CID 22788398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).