[(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate

C57H78F5N2O7PS — CID 156742701

About [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate

[(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 156742701) has the molecular formula C57H78F5N2O7PS and a molecular weight of 1061.29 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 156742701
• Molecular Formula: C57H78F5N2O7PS
• Molecular Weight: 1061.29 g/mol
• Exact Mass: 1060.52
• IUPAC Name: [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCCCC6)CC5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2OP(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C57H78F5N2O7PS/c1-55-32-28-50-49-25-24-48(70-54(65)64-35-29-47(30-36-64)63-33-15-9-16-34-63)40-46(49)39-45(23-14-5-3-2-4-6-17-37-73(67)38-18-31-56(58,59)57(60,61)62)53(50)51(55)26-27-52(55)71-72(66,68-41-43-19-10-7-11-20-43)69-42-44-21-12-8-13-22-44/h7-8,10-13,19-22,24-25,40,45,47,50-53H,2-6,9,14-18,23,26-39,41-42H2,1H3/t45-,50-,51+,52+,53-,55+,73?/m1/s1
• InChIKey: VWXDQTAMJICXQN-PAHDOBIFSA-N
• XLogP: 14.99
• TPSA: 94.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.29
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 156742701) is [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate is C[C@]12CC[C@@H]3c4ccc(OC(=O)N5CCC(N6CCCCC6)CC5)cc4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2OP(=O)(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is VWXDQTAMJICXQN-PAHDOBIFSA-N. The full InChI is InChI=1S/C57H78F5N2O7PS/c1-55-32-28-50-49-25-24-48(70-54(65)64-35-29-47(30-36-64)63-33-15-9-16-34-63)40-46(49)39-45(23-14-5-3-2-4-6-17-37-73(67)38-18-31-56(58,59)57(60,61)62)53(50)51(55)26-27-52(55)71-72(66,68-41-43-19-10-7-11-20-43)69-42-44-21-12-8-13-22-44/h7-8,10-13,19-22,24-25,40,45,47,50-53H,2-6,9,14-18,23,26-39,41-42H2,1H3/t45-,50-,51+,52+,53-,55+,73?/m1/s1.

What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate?

[(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 1061.29 g/mol, XLogP of 14.99, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8R,9S,13S,14S,17S)-17-bis(phenylmethoxy)phosphoryloxy-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] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 156742701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).