[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C40H54F5NO4S2 — CID 168917693

IUPAC[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCc6sccc6C5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C40H54F5NO4S2/c1-38-19-15-32-31-12-11-30(50-37(48)46-20-16-34-28(26-46)17-21-51-34)25-29(31)24-27(36(32)33(38)13-14-35(38)47)10-7-5-3-2-4-6-8-22-52(49)23-9-18-39(41,42)40(43,44)45/h11-12,17,21,25,27,32-33,35-36,47H,2-10,13-16,18-20,22-24,26H2,1H3/t27-,32-,33+,35+,36-,38+,52?/m1/s1
InChIKeyCCTQFEVMVMEHCD-BIXVKCHTSA-N
MW772.00 g/mol
LogP10.60
Rot. Bonds15

About [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 168917693) has the molecular formula C40H54F5NO4S2 and a molecular weight of 772.00 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID168917693
Molecular FormulaC40H54F5NO4S2
Molecular Weight772.00 g/mol
Exact Mass771.34
IUPAC Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCc6sccc6C5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C40H54F5NO4S2/c1-38-19-15-32-31-12-11-30(50-37(48)46-20-16-34-28(26-46)17-21-51-34)25-29(31)24-27(36(32)33(38)13-14-35(38)47)10-7-5-3-2-4-6-8-22-52(49)23-9-18-39(41,42)40(43,44)45/h11-12,17,21,25,27,32-33,35-36,47H,2-10,13-16,18-20,22-24,26H2,1H3/t27-,32-,33+,35+,36-,38+,52?/m1/s1
InChIKeyCCTQFEVMVMEHCD-BIXVKCHTSA-N
XLogP10.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.00
LogP ≤ 510.60
H-Bond Donors ≤ 51
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,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 168917693) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCc6sccc6C5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is CCTQFEVMVMEHCD-BIXVKCHTSA-N. The full InChI is InChI=1S/C40H54F5NO4S2/c1-38-19-15-32-31-12-11-30(50-37(48)46-20-16-34-28(26-46)17-21-51-34)25-29(31)24-27(36(32)33(38)13-14-35(38)47)10-7-5-3-2-4-6-8-22-52(49)23-9-18-39(41,42)40(43,44)45/h11-12,17,21,25,27,32-33,35-36,47H,2-10,13-16,18-20,22-24,26H2,1H3/t27-,32-,33+,35+,36-,38+,52?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 772.00 g/mol, XLogP of 10.60, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 168917693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).