4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

C24H34BrFO8 — CID 70562618

IUPAC4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESCC1C[C@H]2[C@@H]3CC(F)C4(O)CC(=O)C(Br)C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@@]1(O)C(=O)C(O)CC(=O)O
InChIInChI=1S/C24H34BrFO8/c1-10-4-12-11-5-17(26)23(33)9-15(28)13(25)7-22(23,3)19(11)16(29)8-21(12,2)24(10,34)20(32)14(27)6-18(30)31/h10-14,16-17,19,27,29,33-34H,4-9H2,1-3H3,(H,30,31)/t10?,11-,12-,13?,14?,16?,17?,19+,21-,22+,23?,24-/m0/s1
InChIKeyCFSVASVKALKSDO-GKRXLQGQSA-N
MW549.43 g/mol
LogP1.39
Rot. Bonds4

About 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 70562618) has the molecular formula C24H34BrFO8 and a molecular weight of 549.43 g/mol. Its IUPAC name is 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
PubChem CID70562618
Molecular FormulaC24H34BrFO8
Molecular Weight549.43 g/mol
Exact Mass548.14
IUPAC Name4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
SMILESCC1C[C@H]2[C@@H]3CC(F)C4(O)CC(=O)C(Br)C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@@]1(O)C(=O)C(O)CC(=O)O
InChIInChI=1S/C24H34BrFO8/c1-10-4-12-11-5-17(26)23(33)9-15(28)13(25)7-22(23,3)19(11)16(29)8-21(12,2)24(10,34)20(32)14(27)6-18(30)31/h10-14,16-17,19,27,29,33-34H,4-9H2,1-3H3,(H,30,31)/t10?,11-,12-,13?,14?,16?,17?,19+,21-,22+,23?,24-/m0/s1
InChIKeyCFSVASVKALKSDO-GKRXLQGQSA-N
XLogP1.39
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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
3-hydroxy-4-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-4-oxobutanoic acid
CID 87914470
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-17-acetyl-6-fluoro-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793232
3-hydroxy-4-[(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 22819498
propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 158298728
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
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
(2Z,8S,10R,11S,13S,16R,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-10,13,16-trimethyl-3-oxo-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70844786
[2-[(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70612624
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
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

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (CID 70562618) is 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is CC1C[C@H]2[C@@H]3CC(F)C4(O)CC(=O)C(Br)C[C@]4(C)[C@H]3C(O)C[C@]2(C)[C@@]1(O)C(=O)C(O)CC(=O)O.
What is the InChIKey of 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is CFSVASVKALKSDO-GKRXLQGQSA-N. The full InChI is InChI=1S/C24H34BrFO8/c1-10-4-12-11-5-17(26)23(33)9-15(28)13(25)7-22(23,3)19(11)16(29)8-21(12,2)24(10,34)20(32)14(27)6-18(30)31/h10-14,16-17,19,27,29,33-34H,4-9H2,1-3H3,(H,30,31)/t10?,11-,12-,13?,14?,16?,17?,19+,21-,22+,23?,24-/m0/s1.
What are the key properties of 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?
4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 549.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,9S,10R,13S,14S,17R)-2-bromo-6-fluoro-5,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 70562618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).