[(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate

C33H32FN3O8 — CID 68776320

IUPAC[(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C33H32FN3O8/c1-30-11-9-21(38)15-20(30)4-6-24-23-10-12-32(29(42)43-14-13-35,31(23,2)16-25(39)33(24,30)34)45-28(41)19-3-8-27(37-17-19)44-22-5-7-26(40)36-18-22/h3,5,7-9,11,15,17-18,23-25,39H,4,6,10,12,14,16H2,1-2H3,(H,36,40)/t23-,24-,25-,30-,31-,32+,33?/m0/s1
InChIKeyXJPOEWPBPJDNHJ-CKEUZBMPSA-N
MW617.63 g/mol
LogP3.90
Rot. Bonds6

About [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate

[(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate (PubChem CID 68776320) has the molecular formula C33H32FN3O8 and a molecular weight of 617.63 g/mol. Its IUPAC name is [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate
PubChem CID68776320
Molecular FormulaC33H32FN3O8
Molecular Weight617.63 g/mol
Exact Mass617.22
IUPAC Name[(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)C12F
InChIInChI=1S/C33H32FN3O8/c1-30-11-9-21(38)15-20(30)4-6-24-23-10-12-32(29(42)43-14-13-35,31(23,2)16-25(39)33(24,30)34)45-28(41)19-3-8-27(37-17-19)44-22-5-7-26(40)36-18-22/h3,5,7-9,11,15,17-18,23-25,39H,4,6,10,12,14,16H2,1-2H3,(H,36,40)/t23-,24-,25-,30-,31-,32+,33?/m0/s1
InChIKeyXJPOEWPBPJDNHJ-CKEUZBMPSA-N
XLogP3.90
TPSA168.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?
The IUPAC name of [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate (CID 68776320) is [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate.
What is the SMILES notation for [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?
The canonical SMILES for [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](OC(=O)c4ccc(Oc5ccc(=O)[nH]c5)nc4)(C(=O)OCC#N)[C@@]3(C)C[C@H](O)C12F.
What is the InChIKey of [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?
The InChIKey is XJPOEWPBPJDNHJ-CKEUZBMPSA-N. The full InChI is InChI=1S/C33H32FN3O8/c1-30-11-9-21(38)15-20(30)4-6-24-23-10-12-32(29(42)43-14-13-35,31(23,2)16-25(39)33(24,30)34)45-28(41)19-3-8-27(37-17-19)44-22-5-7-26(40)36-18-22/h3,5,7-9,11,15,17-18,23-25,39H,4,6,10,12,14,16H2,1-2H3,(H,36,40)/t23-,24-,25-,30-,31-,32+,33?/m0/s1.
What are the key properties of [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate?
[(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate has a molecular weight of 617.63 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,11S,13S,14S,17S)-17-(cyanomethoxycarbonyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 6-[(6-oxo-1H-pyridin-3-yl)oxy]pyridine-3-carboxylate is sourced from PubChem (CID 68776320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).