(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C32H46F5NO3S — CID 22941773

IUPAC(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@H]12)CCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H46F5NO3S/c1-30-15-13-26-25-10-9-24(39)21-23(25)20-22(29(26)27(30)11-12-28(30)40)8-4-3-5-16-38(2)17-7-19-42(41)18-6-14-31(33,34)32(35,36)37/h9-11,21-22,26,28-29,39-40H,3-8,12-20H2,1-2H3/t22-,26-,28+,29-,30+,42?/m1/s1
InChIKeyCWSUVNIBRJYRTP-CIFMPYECSA-N
MW619.78 g/mol
LogP7.36
Rot. Bonds14

About (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 22941773) has the molecular formula C32H46F5NO3S and a molecular weight of 619.78 g/mol. Its IUPAC name is (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID22941773
Molecular FormulaC32H46F5NO3S
Molecular Weight619.78 g/mol
Exact Mass619.31
IUPAC Name(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@H]12)CCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C32H46F5NO3S/c1-30-15-13-26-25-10-9-24(39)21-23(25)20-22(29(26)27(30)11-12-28(30)40)8-4-3-5-16-38(2)17-7-19-42(41)18-6-14-31(33,34)32(35,36)37/h9-11,21-22,26,28-29,39-40H,3-8,12-20H2,1-2H3/t22-,26-,28+,29-,30+,42?/m1/s1
InChIKeyCWSUVNIBRJYRTP-CIFMPYECSA-N
XLogP7.36
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 22941773) is (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is CN(CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)C(=CC[C@@H]3O)[C@H]12)CCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is CWSUVNIBRJYRTP-CIFMPYECSA-N. The full InChI is InChI=1S/C32H46F5NO3S/c1-30-15-13-26-25-10-9-24(39)21-23(25)20-22(29(26)27(30)11-12-28(30)40)8-4-3-5-16-38(2)17-7-19-42(41)18-6-14-31(33,34)32(35,36)37/h9-11,21-22,26,28-29,39-40H,3-8,12-20H2,1-2H3/t22-,26-,28+,29-,30+,42?/m1/s1.
What are the key properties of (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 619.78 g/mol, XLogP of 7.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,17S)-13-methyl-7-[5-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]amino]pentyl]-6,7,8,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 22941773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).