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

C23H26BrCl2FO7 — CID 70581999

IUPAC4-[(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
SMILESC[C@]12C=C(Br)C(=O)C=C1C(F)C[C@H]1[C@@H]3CC(O)[C@](O)(C(=O)C(O)CC(=O)O)[C@@]3(C)CC(Cl)[C@@]12Cl
InChIInChI=1S/C23H26BrCl2FO7/c1-20-7-12(24)14(28)4-11(20)13(27)3-10-9-5-17(30)23(34,19(33)15(29)6-18(31)32)21(9,2)8-16(25)22(10,20)26/h4,7,9-10,13,15-17,29-30,34H,3,5-6,8H2,1-2H3,(H,31,32)/t9-,10-,13?,15?,16?,17?,20-,21-,22-,23-/m0/s1
InChIKeyRTYCIYINKXAMIJ-RSXMRTBWSA-N
MW584.26 g/mol
LogP2.65
Rot. Bonds4

About 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

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 (PubChem CID 70581999) has the molecular formula C23H26BrCl2FO7 and a molecular weight of 584.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID70581999
Molecular FormulaC23H26BrCl2FO7
Molecular Weight584.26 g/mol
Exact Mass582.02
IUPAC Name4-[(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
SMILESC[C@]12C=C(Br)C(=O)C=C1C(F)C[C@H]1[C@@H]3CC(O)[C@](O)(C(=O)C(O)CC(=O)O)[C@@]3(C)CC(Cl)[C@@]12Cl
InChIInChI=1S/C23H26BrCl2FO7/c1-20-7-12(24)14(28)4-11(20)13(27)3-10-9-5-17(30)23(34,19(33)15(29)6-18(31)32)21(9,2)8-16(25)22(10,20)26/h4,7,9-10,13,15-17,29-30,34H,3,5-6,8H2,1-2H3,(H,31,32)/t9-,10-,13?,15?,16?,17?,20-,21-,22-,23-/m0/s1
InChIKeyRTYCIYINKXAMIJ-RSXMRTBWSA-N
XLogP2.65
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.26
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 22816513
4-[(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 22854103
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
4-[16-(carboxymethyl)-6,9-difluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 78411146
4-[(6R,8S,9R,10S,13S,14S,16S,17S)-2-bromo-17-[carboxy(hydroxy)methyl]-6-fluoro-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 57046686
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22808999
4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-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 6454062
(8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88798893
(8S,9R,10S,13S,14S,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 69346734
2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 12811517
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyl-9,11-dichloro-4,6-difluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70571940
[(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88689165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C=C(Br)C(=O)C=C1C(F)C[C@H]1[C@@H]3CC(O)[C@](O)(C(=O)C(O)CC(=O)O)[C@@]3(C)CC(Cl)[C@@]12Cl.
What is the InChIKey of 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?
The InChIKey is RTYCIYINKXAMIJ-RSXMRTBWSA-N. The full InChI is InChI=1S/C23H26BrCl2FO7/c1-20-7-12(24)14(28)4-11(20)13(27)3-10-9-5-17(30)23(34,19(33)15(29)6-18(31)32)21(9,2)8-16(25)22(10,20)26/h4,7,9-10,13,15-17,29-30,34H,3,5-6,8H2,1-2H3,(H,31,32)/t9-,10-,13?,15?,16?,17?,20-,21-,22-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70581999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).