(9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C30H39F7O3 — CID 11433181

About (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11433181) has the molecular formula C30H39F7O3 and a molecular weight of 580.63 g/mol. Its IUPAC name is (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 11433181
• Molecular Formula: C30H39F7O3
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.28
• IUPAC Name: (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C=CC12CCc3cc(O)ccc3[C@H]1[C@@H](CCCCCC[C@H](O)C(F)(F)C(F)(F)C(F)(F)F)C[C@]1(C)[C@@H](O)CC[C@@H]21
• InChI: InChI=1S/C30H39F7O3/c1-3-27-15-14-18-16-20(38)10-11-21(18)25(27)19(17-26(2)22(27)12-13-23(26)39)8-6-4-5-7-9-24(40)28(31,32)29(33,34)30(35,36)37/h3,10-11,16,19,22-25,38-40H,1,4-9,12-15,17H2,2H3/t19-,22+,23-,24-,25+,26-,27?/m0/s1
• InChIKey: UNQIURZJZOSXJO-DDGWEKRBSA-N
• XLogP: 7.93
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 11433181) is (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C=CC12CCc3cc(O)ccc3[C@H]1[C@@H](CCCCCC[C@H](O)C(F)(F)C(F)(F)C(F)(F)F)C[C@]1(C)[C@@H](O)CC[C@@H]21.

What is the InChIKey of (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is UNQIURZJZOSXJO-DDGWEKRBSA-N. The full InChI is InChI=1S/C30H39F7O3/c1-3-27-15-14-18-16-20(38)10-11-21(18)25(27)19(17-26(2)22(27)12-13-23(26)39)8-6-4-5-7-9-24(40)28(31,32)29(33,34)30(35,36)37/h3,10-11,16,19,22-25,38-40H,1,4-9,12-15,17H2,2H3/t19-,22+,23-,24-,25+,26-,27?/m0/s1.

What are the key properties of (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 580.63 g/mol, XLogP of 7.93, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-8,8,9,9,10,10,10-heptafluoro-7-hydroxydecyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11433181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).