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

C28H42O3 — CID 11384800

About (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-7-hydroxyoctyl]-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)-7-hydroxyoctyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11384800) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-7-hydroxyoctyl]-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)-7-hydroxyoctyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 11384800
• Molecular Formula: C28H42O3
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.31
• IUPAC Name: (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-7-hydroxyoctyl]-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](C)O)C[C@]1(C)[C@@H](O)CC[C@@H]21
• InChI: InChI=1S/C28H42O3/c1-4-28-16-15-20-17-22(30)11-12-23(20)26(28)21(10-8-6-5-7-9-19(2)29)18-27(3)24(28)13-14-25(27)31/h4,11-12,17,19,21,24-26,29-31H,1,5-10,13-16,18H2,2-3H3/t19-,21-,24+,25-,26+,27-,28?/m0/s1
• InChIKey: XMFMHBJULGKBEI-UEZMQCSTSA-N
• XLogP: 6.11
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	6.11
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-[(7S)-7-hydroxyoctyl]-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)-7-hydroxyoctyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 11384800) is (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-7-hydroxyoctyl]-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)-7-hydroxyoctyl]-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)-7-hydroxyoctyl]-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](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-[(7S)-7-hydroxyoctyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is XMFMHBJULGKBEI-UEZMQCSTSA-N. The full InChI is InChI=1S/C28H42O3/c1-4-28-16-15-20-17-22(30)11-12-23(20)26(28)21(10-8-6-5-7-9-19(2)29)18-27(3)24(28)13-14-25(27)31/h4,11-12,17,19,21,24-26,29-31H,1,5-10,13-16,18H2,2-3H3/t19-,21-,24+,25-,26+,27-,28?/m0/s1.

What are the key properties of (9S,11S,13S,14S,17S)-8-ethenyl-11-[(7S)-7-hydroxyoctyl]-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)-7-hydroxyoctyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 426.64 g/mol, XLogP of 6.11, 8 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)-7-hydroxyoctyl]-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11384800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).