[(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C36H50F5NO9S — CID 86753648

About [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 86753648) has the molecular formula C36H50F5NO9S and a molecular weight of 767.85 g/mol. Its IUPAC name is [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 86753648
• Molecular Formula: C36H50F5NO9S
• Molecular Weight: 767.85 g/mol
• Exact Mass: 767.31
• IUPAC Name: [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2[C@@H](O[N+](=O)[O-])C[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
• InChI: InChI=1S/C36H50F5NO9S/c1-23(43)49-27-13-14-28-26(21-27)20-25(32-29-15-16-31(50-24(2)44)34(29,3)22-30(33(28)32)51-42(45)46)12-9-7-5-4-6-8-10-18-52(47,48)19-11-17-35(37,38)36(39,40)41/h13-14,21,25,29-33H,4-12,15-20,22H2,1-3H3/t25-,29+,30+,31+,32+,33+,34+/m1/s1
• InChIKey: FXGFDXMAAOYQEW-CPMVAYJASA-N
• XLogP: 8.33
• TPSA: 139.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.85
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 86753648) is [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)Oc1ccc2c(c1)C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2[C@@H](O[N+](=O)[O-])C[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.

What is the InChIKey of [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is FXGFDXMAAOYQEW-CPMVAYJASA-N. The full InChI is InChI=1S/C36H50F5NO9S/c1-23(43)49-27-13-14-28-26(21-27)20-25(32-29-15-16-31(50-24(2)44)34(29,3)22-30(33(28)32)51-42(45)46)12-9-7-5-4-6-8-10-18-52(47,48)19-11-17-35(37,38)36(39,40)41/h13-14,21,25,29-33H,4-12,15-20,22H2,1-3H3/t25-,29+,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 767.85 g/mol, XLogP of 8.33, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8S,9S,11S,13S,14S,17S)-3-acetyloxy-13-methyl-11-nitrooxy-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 86753648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).