(6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol

C34H49F6NO4S — CID 58899399

About (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol

(6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol (PubChem CID 58899399) has the molecular formula C34H49F6NO4S and a molecular weight of 681.82 g/mol. Its IUPAC name is (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol.

Molecular Properties

• Compound Name: (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol
• PubChem CID: 58899399
• Molecular Formula: C34H49F6NO4S
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.33
• IUPAC Name: (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol
• SMILES: CN(CCCCCC1C2C(CC[C@@]3(C)C2C[C@@H](O)C32CC2)c2ccc(O)cc2[C@@H]1F)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H49F6NO4S/c1-31-13-11-24-23-10-9-22(42)20-26(23)30(35)25(29(24)27(31)21-28(43)32(31)14-15-32)8-4-3-5-16-41(2)17-7-19-46(44,45)18-6-12-33(36,37)34(38,39)40/h9-10,20,24-25,27-30,42-43H,3-8,11-19,21H2,1-2H3/t24?,25?,27?,28-,29?,30-,31+/m1/s1
• InChIKey: KYDIPNSBWXWMCI-SXXWFGEPSA-N
• XLogP: 7.97
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol?

The IUPAC name of (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol (CID 58899399) is (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol.

What is the SMILES notation for (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol?

The canonical SMILES for (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol is CN(CCCCCC1C2C(CC[C@@]3(C)C2C[C@@H](O)C32CC2)c2ccc(O)cc2[C@@H]1F)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol?

The InChIKey is KYDIPNSBWXWMCI-SXXWFGEPSA-N. The full InChI is InChI=1S/C34H49F6NO4S/c1-31-13-11-24-23-10-9-22(42)20-26(23)30(35)25(29(24)27(31)21-28(43)32(31)14-15-32)8-4-3-5-16-41(2)17-7-19-46(44,45)18-6-12-33(36,37)34(38,39)40/h9-10,20,24-25,27-30,42-43H,3-8,11-19,21H2,1-2H3/t24?,25?,27?,28-,29?,30-,31+/m1/s1.

What are the key properties of (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol?

(6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol has a molecular weight of 681.82 g/mol, XLogP of 7.97, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S,13S,16R)-6-fluoro-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]pentyl]spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3,16-diol is sourced from PubChem (CID 58899399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).