[(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate

C28H29ClO6 — CID 70550264

IUPAC[(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(OC(=O)c1ccccc1)C(=O)CO
InChIInChI=1S/C28H29ClO6/c1-26-10-8-17(31)12-20(26)21(29)13-18-19-9-11-28(23(33)15-30,27(19,2)14-22(32)24(18)26)35-25(34)16-6-4-3-5-7-16/h3-8,10,12-13,18-19,22,24,30,32H,9,11,14-15H2,1-2H3/t18-,19-,22-,24+,26-,27-,28+/m0/s1
InChIKeyBAHKBWKDNDAGAA-ZIHWKPOJSA-N
MW496.99 g/mol
LogP3.76
Rot. Bonds4

About [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate

[(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 70550264) has the molecular formula C28H29ClO6 and a molecular weight of 496.99 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID70550264
Molecular FormulaC28H29ClO6
Molecular Weight496.99 g/mol
Exact Mass496.17
IUPAC Name[(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(OC(=O)c1ccccc1)C(=O)CO
InChIInChI=1S/C28H29ClO6/c1-26-10-8-17(31)12-20(26)21(29)13-18-19-9-11-28(23(33)15-30,27(19,2)14-22(32)24(18)26)35-25(34)16-6-4-3-5-7-16/h3-8,10,12-13,18-19,22,24,30,32H,9,11,14-15H2,1-2H3/t18-,19-,22-,24+,26-,27-,28+/m0/s1
InChIKeyBAHKBWKDNDAGAA-ZIHWKPOJSA-N
XLogP3.76
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70468907
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 2-phenylacetate
CID 15292945
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70508633
[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129448466
[(8R,9R,10R,11R,13S,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 129441195
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765
[(10R,11S,13S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 56652047
[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10317318
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
(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
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88801743
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70616105

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate (CID 70550264) is [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate is C[C@]12C=CC(=O)C=C1C(Cl)=C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]2(OC(=O)c1ccccc1)C(=O)CO.
What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is BAHKBWKDNDAGAA-ZIHWKPOJSA-N. The full InChI is InChI=1S/C28H29ClO6/c1-26-10-8-17(31)12-20(26)21(29)13-18-19-9-11-28(23(33)15-30,27(19,2)14-22(32)24(18)26)35-25(34)16-6-4-3-5-7-16/h3-8,10,12-13,18-19,22,24,30,32H,9,11,14-15H2,1-2H3/t18-,19-,22-,24+,26-,27-,28+/m0/s1.
What are the key properties of [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate?
[(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 496.99 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,11S,13S,14S,17S)-6-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 70550264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).