2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid

C23H26BrCl2FO6 — CID 22812485

IUPAC2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid
SMILESC[C@]12C=C(Br)C(=O)C=C1[C@H](F)C(CC(=O)O)[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](Cl)[C@@]12Cl
InChIInChI=1S/C23H26BrCl2FO6/c1-20-8-15(25)23(26)18(11(20)3-4-22(20,33)16(30)9-28)10(5-17(31)32)19(27)12-6-14(29)13(24)7-21(12,23)2/h6-7,10-11,15,18-19,28,33H,3-5,8-9H2,1-2H3,(H,31,32)/t10?,11-,15-,18-,19+,20-,21-,22-,23+/m0/s1
InChIKeyMNWJMEJTCSKNQB-YVAGAITNSA-N
MW568.26 g/mol
LogP3.54
Rot. Bonds4

About 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid

2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid (PubChem CID 22812485) has the molecular formula C23H26BrCl2FO6 and a molecular weight of 568.26 g/mol. Its IUPAC name is 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid
PubChem CID22812485
Molecular FormulaC23H26BrCl2FO6
Molecular Weight568.26 g/mol
Exact Mass566.03
IUPAC Name2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid
SMILESC[C@]12C=C(Br)C(=O)C=C1[C@H](F)C(CC(=O)O)[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](Cl)[C@@]12Cl
InChIInChI=1S/C23H26BrCl2FO6/c1-20-8-15(25)23(26)18(11(20)3-4-22(20,33)16(30)9-28)10(5-17(31)32)19(27)12-6-14(29)13(24)7-21(12,23)2/h6-7,10-11,15,18-19,28,33H,3-5,8-9H2,1-2H3,(H,31,32)/t10?,11-,15-,18-,19+,20-,21-,22-,23+/m0/s1
InChIKeyMNWJMEJTCSKNQB-YVAGAITNSA-N
XLogP3.54
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.26
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic 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

(8S,9S,10S,13S,14S,17R)-2-bromo-6-fluoro-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 70581688
4-[(8S,9R,10S,13S,14S,17S)-2-bromo-9,11-dichloro-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 70581999
(6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde
CID 22874614
butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-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 70582858
(8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66604253
(6S,9R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 167164861
(8R,9S,10R,11S,13S,14S,17S)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 6713129
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-(2-chloroacetyl)-17-hydroxy-10,13-dimethyl-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
CID 22793325
(6S,17R)-6-fluoro-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
CID 11840033
(6R,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 166024605
17-hydroxy-17-(2-hydroxyacetyl)-10,11,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 162304087

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid?
The IUPAC name of 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid (CID 22812485) is 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid.
What is the SMILES notation for 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid?
The canonical SMILES for 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid is C[C@]12C=C(Br)C(=O)C=C1[C@H](F)C(CC(=O)O)[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](Cl)[C@@]12Cl.
What is the InChIKey of 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid?
The InChIKey is MNWJMEJTCSKNQB-YVAGAITNSA-N. The full InChI is InChI=1S/C23H26BrCl2FO6/c1-20-8-15(25)23(26)18(11(20)3-4-22(20,33)16(30)9-28)10(5-17(31)32)19(27)12-6-14(29)13(24)7-21(12,23)2/h6-7,10-11,15,18-19,28,33H,3-5,8-9H2,1-2H3,(H,31,32)/t10?,11-,15-,18-,19+,20-,21-,22-,23+/m0/s1.
What are the key properties of 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid?
2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid has a molecular weight of 568.26 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid is sourced from PubChem (CID 22812485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).