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

C27H40O3 — CID 11315905

About (9S,11S,13S,14S,17S)-8-ethenyl-11-[(6R)-6-hydroxyheptyl]-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-[(6R)-6-hydroxyheptyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11315905) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (9S,11S,13S,14S,17S)-8-ethenyl-11-[(6R)-6-hydroxyheptyl]-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-[(6R)-6-hydroxyheptyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 11315905
• Molecular Formula: C27H40O3
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.30
• IUPAC Name: (9S,11S,13S,14S,17S)-8-ethenyl-11-[(6R)-6-hydroxyheptyl]-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](CCCCC[C@@H](C)O)C[C@]1(C)[C@@H](O)CC[C@@H]21
• InChI: InChI=1S/C27H40O3/c1-4-27-15-14-19-16-21(29)10-11-22(19)25(27)20(9-7-5-6-8-18(2)28)17-26(3)23(27)12-13-24(26)30/h4,10-11,16,18,20,23-25,28-30H,1,5-9,12-15,17H2,2-3H3/t18-,20+,23-,24+,25-,26+,27?/m1/s1
• InChIKey: LKSZODBUNOGDFE-GYERSHMASA-N
• XLogP: 5.72
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	5.72
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'}

Frequently Asked Questions

What is the IUPAC name of (9S,11S,13S,14S,17S)-8-ethenyl-11-[(6R)-6-hydroxyheptyl]-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-[(6R)-6-hydroxyheptyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 11315905) is (9S,11S,13S,14S,17S)-8-ethenyl-11-[(6R)-6-hydroxyheptyl]-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-[(6R)-6-hydroxyheptyl]-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-[(6R)-6-hydroxyheptyl]-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](CCCCC[C@@H](C)O)C[C@]1(C)[C@@H](O)CC[C@@H]21.

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

The InChIKey is LKSZODBUNOGDFE-GYERSHMASA-N. The full InChI is InChI=1S/C27H40O3/c1-4-27-15-14-19-16-21(29)10-11-22(19)25(27)20(9-7-5-6-8-18(2)28)17-26(3)23(27)12-13-24(26)30/h4,10-11,16,18,20,23-25,28-30H,1,5-9,12-15,17H2,2-3H3/t18-,20+,23-,24+,25-,26+,27?/m1/s1.

What are the key properties of (9S,11S,13S,14S,17S)-8-ethenyl-11-[(6R)-6-hydroxyheptyl]-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-[(6R)-6-hydroxyheptyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 412.61 g/mol, XLogP of 5.72, 7 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-[(6R)-6-hydroxyheptyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11315905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).