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

C26H32BrFO8 — CID 57046686

IUPAC4-[(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
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(C(=O)C(O)CC(=O)O)C(O)C(=O)O
InChIInChI=1S/C26H32BrFO8/c1-11-6-14-12-7-17(28)15-8-18(29)16(27)10-24(15,2)13(12)4-5-25(14,3)26(11,22(34)23(35)36)21(33)19(30)9-20(31)32/h8,10-14,17,19,22,30,34H,4-7,9H2,1-3H3,(H,31,32)(H,35,36)/t11-,12+,13+,14-,17+,19?,22?,24+,25-,26+/m0/s1
InChIKeyPTHOUKCKQZNLSU-CUYZTCOESA-N
MW571.44 g/mol
LogP3.05
Rot. Bonds6

About 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

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 (PubChem CID 57046686) has the molecular formula C26H32BrFO8 and a molecular weight of 571.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID57046686
Molecular FormulaC26H32BrFO8
Molecular Weight571.44 g/mol
Exact Mass570.13
IUPAC Name4-[(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
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(C(=O)C(O)CC(=O)O)C(O)C(=O)O
InChIInChI=1S/C26H32BrFO8/c1-11-6-14-12-7-17(28)15-8-18(29)16(27)10-24(15,2)13(12)4-5-25(14,3)26(11,22(34)23(35)36)21(33)19(30)9-20(31)32/h8,10-14,17,19,22,30,34H,4-7,9H2,1-3H3,(H,31,32)(H,35,36)/t11-,12+,13+,14-,17+,19?,22?,24+,25-,26+/m0/s1
InChIKeyPTHOUKCKQZNLSU-CUYZTCOESA-N
XLogP3.05
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Br)=C[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(C(=O)C(O)CC(=O)O)C(O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is PTHOUKCKQZNLSU-CUYZTCOESA-N. The full InChI is InChI=1S/C26H32BrFO8/c1-11-6-14-12-7-17(28)15-8-18(29)16(27)10-24(15,2)13(12)4-5-25(14,3)26(11,22(34)23(35)36)21(33)19(30)9-20(31)32/h8,10-14,17,19,22,30,34H,4-7,9H2,1-3H3,(H,31,32)(H,35,36)/t11-,12+,13+,14-,17+,19?,22?,24+,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 571.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57046686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).