4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

C23H29ClO7 — CID 22789983

IUPAC4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@]12CCC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C(O)CC(=O)O
InChIInChI=1S/C23H29ClO7/c1-21-5-3-11(25)7-14(21)15(24)8-12-13-4-6-23(31,20(30)16(26)9-18(28)29)22(13,2)10-17(27)19(12)21/h7-8,12-13,16-17,19,26-27,31H,3-6,9-10H2,1-2H3,(H,28,29)/t12-,13-,16?,17-,19+,21-,22-,23-/m0/s1
InChIKeyHZMNNNOKPUCECV-KDBKZXRESA-N
MW452.93 g/mol
LogP1.97
Rot. Bonds4

About 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 22789983) has the molecular formula C23H29ClO7 and a molecular weight of 452.93 g/mol. Its IUPAC name is 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
PubChem CID22789983
Molecular FormulaC23H29ClO7
Molecular Weight452.93 g/mol
Exact Mass452.16
IUPAC Name4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESC[C@]12CCC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C(O)CC(=O)O
InChIInChI=1S/C23H29ClO7/c1-21-5-3-11(25)7-14(21)15(24)8-12-13-4-6-23(31,20(30)16(26)9-18(28)29)22(13,2)10-17(27)19(12)21/h7-8,12-13,16-17,19,26-27,31H,3-6,9-10H2,1-2H3,(H,28,29)/t12-,13-,16?,17-,19+,21-,22-,23-/m0/s1
InChIKeyHZMNNNOKPUCECV-KDBKZXRESA-N
XLogP1.97
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526574
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-9-chloro-15,18-dihydroxy-15-(2-hydroxyacetyl)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70537921
(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90965160
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxy-2-trimethylsilyloxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139636173
[2-[(8R,9R,10R,11R,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036376
(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 70601743
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;2-hydroxypropanoic acid
CID 66881911
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 66615675
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (CID 22789983) is 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is C[C@]12CCC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is HZMNNNOKPUCECV-KDBKZXRESA-N. The full InChI is InChI=1S/C23H29ClO7/c1-21-5-3-11(25)7-14(21)15(24)8-12-13-4-6-23(31,20(30)16(26)9-18(28)29)22(13,2)10-17(27)19(12)21/h7-8,12-13,16-17,19,26-27,31H,3-6,9-10H2,1-2H3,(H,28,29)/t12-,13-,16?,17-,19+,21-,22-,23-/m0/s1.
What are the key properties of 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 452.93 g/mol, XLogP of 1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 22789983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).