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

C35H47F9O3S — CID 58899387

IUPAC(7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C35H47F9O3S/c1-22-29(46)21-28-30-23(19-24-20-25(45)12-13-26(24)27(30)14-16-31(22,28)2)11-8-6-4-3-5-7-9-17-48(47)18-10-15-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,20,23,27-30,45-46H,1,3-11,14-19,21H2,2H3/t23?,27?,28?,29-,30?,31-,48?/m1/s1
InChIKeyRCODGEVHQQCIIB-AOYQXICZSA-N
MW718.81 g/mol
LogP10.12
Rot. Bonds16

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

(7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (PubChem CID 58899387) has the molecular formula C35H47F9O3S and a molecular weight of 718.81 g/mol. Its IUPAC name is (7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)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-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
PubChem CID58899387
Molecular FormulaC35H47F9O3S
Molecular Weight718.81 g/mol
Exact Mass718.31
IUPAC Name(7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
SMILESC=C1[C@H](O)CC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C35H47F9O3S/c1-22-29(46)21-28-30-23(19-24-20-25(45)12-13-26(24)27(30)14-16-31(22,28)2)11-8-6-4-3-5-7-9-17-48(47)18-10-15-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,20,23,27-30,45-46H,1,3-11,14-19,21H2,2H3/t23?,27?,28?,29-,30?,31-,48?/m1/s1
InChIKeyRCODGEVHQQCIIB-AOYQXICZSA-N
XLogP10.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)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-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol (CID 58899387) is (7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)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-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)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-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is C=C1[C@H](O)CC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of (7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
The InChIKey is RCODGEVHQQCIIB-AOYQXICZSA-N. The full InChI is InChI=1S/C35H47F9O3S/c1-22-29(46)21-28-30-23(19-24-20-25(45)12-13-26(24)27(30)14-16-31(22,28)2)11-8-6-4-3-5-7-9-17-48(47)18-10-15-32(36,37)33(38,39)34(40,41)35(42,43)44/h12-13,20,23,27-30,45-46H,1,3-11,14-19,21H2,2H3/t23?,27?,28?,29-,30?,31-,48?/m1/s1.
What are the key properties of (7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol?
(7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol has a molecular weight of 718.81 g/mol, XLogP of 10.12, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S,16R)-13-methyl-17-methylidene-7-[9-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol is sourced from PubChem (CID 58899387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).