(7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

C35H49F9O3S — CID 162603075

About (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

(7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 162603075) has the molecular formula C35H49F9O3S and a molecular weight of 720.82 g/mol. Its IUPAC name is (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

Molecular Properties

• Compound Name: (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
• PubChem CID: 162603075
• Molecular Formula: C35H49F9O3S
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.33
• IUPAC Name: (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
• SMILES: CC1(C)[C@H](O)CC2C3C(CCCCCCCCCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C35H49F9O3S/c1-30(2)28(46)21-27-29-22(19-23-20-24(45)12-13-25(23)26(29)14-15-31(27,30)3)11-9-7-5-4-6-8-10-17-48(47)18-16-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,20,22,26-29,45-46H,4-11,14-19,21H2,1-3H3/t22?,26?,27?,28-,29?,31+,48?/m1/s1
• InChIKey: GKPRAAVFNNNITM-QCBSQDEOSA-N
• XLogP: 10.20
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?

The IUPAC name of (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 162603075) is (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol.

What is the SMILES notation for (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?

The canonical SMILES for (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is CC1(C)[C@H](O)CC2C3C(CCCCCCCCCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CC[C@@]21C.

What is the InChIKey of (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?

The InChIKey is GKPRAAVFNNNITM-QCBSQDEOSA-N. The full InChI is InChI=1S/C35H49F9O3S/c1-30(2)28(46)21-27-29-22(19-23-20-24(45)12-13-25(23)26(29)14-15-31(27,30)3)11-9-7-5-4-6-8-10-17-48(47)18-16-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,20,22,26-29,45-46H,4-11,14-19,21H2,1-3H3/t22?,26?,27?,28-,29?,31+,48?/m1/s1.

What are the key properties of (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?

(7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 720.82 g/mol, XLogP of 10.20, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,13S,16R)-13,17,17-trimethyl-7-[9-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 162603075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).