[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C40H51F5N2O4S — CID 172551847

IUPAC[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)N5Cc6cccnc6C5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C40H51F5N2O4S/c1-38-19-17-32-31-14-13-30(51-37(49)47-25-28-12-9-20-46-34(28)26-47)24-29(31)23-27(36(32)33(38)15-16-35(38)48)11-7-5-3-2-4-6-8-21-52(50)22-10-18-39(41,42)40(43,44)45/h9,12-14,20,24,27,32-33,36H,2-8,10-11,15-19,21-23,25-26H2,1H3/t27-,32-,33+,36-,38+,52?/m1/s1
InChIKeyDNDVFSLKKPSPRJ-IMVHCVPXSA-N
MW750.91 g/mol
LogP10.09
Rot. Bonds15

About [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 172551847) has the molecular formula C40H51F5N2O4S and a molecular weight of 750.91 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID172551847
Molecular FormulaC40H51F5N2O4S
Molecular Weight750.91 g/mol
Exact Mass750.35
IUPAC Name[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)N5Cc6cccnc6C5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C40H51F5N2O4S/c1-38-19-17-32-31-14-13-30(51-37(49)47-25-28-12-9-20-46-34(28)26-47)24-29(31)23-27(36(32)33(38)15-16-35(38)48)11-7-5-3-2-4-6-8-21-52(50)22-10-18-39(41,42)40(43,44)45/h9,12-14,20,24,27,32-33,36H,2-8,10-11,15-19,21-23,25-26H2,1H3/t27-,32-,33+,36-,38+,52?/m1/s1
InChIKeyDNDVFSLKKPSPRJ-IMVHCVPXSA-N
XLogP10.09
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.91
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-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 [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 172551847) is [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is C[C@]12CC[C@@H]3c4ccc(OC(=O)N5Cc6cccnc6C5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is DNDVFSLKKPSPRJ-IMVHCVPXSA-N. The full InChI is InChI=1S/C40H51F5N2O4S/c1-38-19-17-32-31-14-13-30(51-37(49)47-25-28-12-9-20-46-34(28)26-47)24-29(31)23-27(36(32)33(38)15-16-35(38)48)11-7-5-3-2-4-6-8-21-52(50)22-10-18-39(41,42)40(43,44)45/h9,12-14,20,24,27,32-33,36H,2-8,10-11,15-19,21-23,25-26H2,1H3/t27-,32-,33+,36-,38+,52?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 750.91 g/mol, XLogP of 10.09, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 172551847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).