[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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

C32H32F2N2O7S — CID 87571602

IUPAC[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C32H32F2N2O7S/c1-29-11-9-20(37)13-19(29)4-6-23-22-10-12-31(28(41)44-17-33,30(22,2)14-24(38)32(23,29)34)43-27(40)18-3-8-26(36-15-18)42-21-5-7-25(39)35-16-21/h3,5,7-9,11,13,15-16,22-24,38H,4,6,10,12,14,17H2,1-2H3,(H,35,39)/t22-,23-,24-,29-,30-,31-,32-/m0/s1
InChIKeyFTUHSQKZVDMOSR-ZNDBSKARSA-N
MW626.68 g/mol
LogP5.02
Rot. Bonds6

About [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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 87571602) has the molecular formula C32H32F2N2O7S and a molecular weight of 626.68 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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 CID87571602
Molecular FormulaC32H32F2N2O7S
Molecular Weight626.68 g/mol
Exact Mass626.19
IUPAC Name[(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C32H32F2N2O7S/c1-29-11-9-20(37)13-19(29)4-6-23-22-10-12-31(28(41)44-17-33,30(22,2)14-24(38)32(23,29)34)43-27(40)18-3-8-26(36-15-18)42-21-5-7-25(39)35-16-21/h3,5,7-9,11,13,15-16,22-24,38H,4,6,10,12,14,17H2,1-2H3,(H,35,39)/t22-,23-,24-,29-,30-,31-,32-/m0/s1
InChIKeyFTUHSQKZVDMOSR-ZNDBSKARSA-N
XLogP5.02
TPSA135.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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 87571602) is [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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)SCF)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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 FTUHSQKZVDMOSR-ZNDBSKARSA-N. The full InChI is InChI=1S/C32H32F2N2O7S/c1-29-11-9-20(37)13-19(29)4-6-23-22-10-12-31(28(41)44-17-33,30(22,2)14-24(38)32(23,29)34)43-27(40)18-3-8-26(36-15-18)42-21-5-7-25(39)35-16-21/h3,5,7-9,11,13,15-16,22-24,38H,4,6,10,12,14,17H2,1-2H3,(H,35,39)/t22-,23-,24-,29-,30-,31-,32-/m0/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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 626.68 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-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 87571602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).