[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate

C31H31F2NO7 — CID 89346720

IUPAC[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)O)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C31H31F2NO7/c1-16-12-19-20-14-22(32)21-13-18(35)10-11-28(21,2)30(20,33)25(36)15-29(19,3)31(16,41-27(38)39)40-26(37)24-9-8-17-6-4-5-7-23(17)34-24/h4-11,13,16,19-20,22,25,36H,12,14-15H2,1-3H3,(H,38,39)/t16-,19+,20+,22+,25+,28+,29+,30+,31+/m1/s1
InChIKeyZBMSGGSWYKLXKG-NVYGDPOWSA-N
MW567.59 g/mol
LogP5.35
Rot. Bonds3

About [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate

[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate (PubChem CID 89346720) has the molecular formula C31H31F2NO7 and a molecular weight of 567.59 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate
PubChem CID89346720
Molecular FormulaC31H31F2NO7
Molecular Weight567.59 g/mol
Exact Mass567.21
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate
SMILESC[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)O)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C31H31F2NO7/c1-16-12-19-20-14-22(32)21-13-18(35)10-11-28(21,2)30(20,33)25(36)15-29(19,3)31(16,41-27(38)39)40-26(37)24-9-8-17-6-4-5-7-23(17)34-24/h4-11,13,16,19-20,22,25,36H,12,14-15H2,1-3H3,(H,38,39)/t16-,19+,20+,22+,25+,28+,29+,30+,31+/m1/s1
InChIKeyZBMSGGSWYKLXKG-NVYGDPOWSA-N
XLogP5.35
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate?
The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate (CID 89346720) is [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate?
The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)O)OC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate?
The InChIKey is ZBMSGGSWYKLXKG-NVYGDPOWSA-N. The full InChI is InChI=1S/C31H31F2NO7/c1-16-12-19-20-14-22(32)21-13-18(35)10-11-28(21,2)30(20,33)25(36)15-29(19,3)31(16,41-27(38)39)40-26(37)24-9-8-17-6-4-5-7-23(17)34-24/h4-11,13,16,19-20,22,25,36H,12,14-15H2,1-3H3,(H,38,39)/t16-,19+,20+,22+,25+,28+,29+,30+,31+/m1/s1.
What are the key properties of [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate?
[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate has a molecular weight of 567.59 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17S)-17-carboxyoxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] quinoline-2-carboxylate is sourced from PubChem (CID 89346720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).