(7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C32H46F6O4S — CID 12047667

IUPAC(7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O
InChIInChI=1S/C32H46F6O4S/c1-30-15-13-25-24-12-11-23(39)19-22(24)18-21(28(25)26(30)20-27(33)29(30)40)10-7-5-3-2-4-6-8-16-43(41,42)17-9-14-31(34,35)32(36,37)38/h11-12,19,21,25-29,39-40H,2-10,13-18,20H2,1H3/t21-,25-,26+,27-,28-,29+,30+/m1/s1
InChIKeyGRCGPZXRAFPTKD-BMCNJFQASA-N
MW640.77 g/mol
LogP8.30
Rot. Bonds14

About (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 12047667) has the molecular formula C32H46F6O4S and a molecular weight of 640.77 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID12047667
Molecular FormulaC32H46F6O4S
Molecular Weight640.77 g/mol
Exact Mass640.30
IUPAC Name(7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O
InChIInChI=1S/C32H46F6O4S/c1-30-15-13-25-24-12-11-23(39)19-22(24)18-21(28(25)26(30)20-27(33)29(30)40)10-7-5-3-2-4-6-8-16-43(41,42)17-9-14-31(34,35)32(36,37)38/h11-12,19,21,25-29,39-40H,2-10,13-18,20H2,1H3/t21-,25-,26+,27-,28-,29+,30+/m1/s1
InChIKeyGRCGPZXRAFPTKD-BMCNJFQASA-N
XLogP8.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 12047667) is (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1C[C@@H](F)[C@@H]2O.
What is the InChIKey of (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is GRCGPZXRAFPTKD-BMCNJFQASA-N. The full InChI is InChI=1S/C32H46F6O4S/c1-30-15-13-25-24-12-11-23(39)19-22(24)18-21(28(25)26(30)20-27(33)29(30)40)10-7-5-3-2-4-6-8-16-43(41,42)17-9-14-31(34,35)32(36,37)38/h11-12,19,21,25-29,39-40H,2-10,13-18,20H2,1H3/t21-,25-,26+,27-,28-,29+,30+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(7R,8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 640.77 g/mol, XLogP of 8.30, 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,14S,16R,17R)-16-fluoro-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfonyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 12047667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).