(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H50O — CID 53362642

About (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 53362642) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 53362642
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC[C@@](C)(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C30H50O/c1-8-28(5,20(2)3)16-13-21(4)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h9,13,16,20-21,23-27,31H,8,10-12,14-15,17-19H2,1-7H3/b16-13+/t21-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1
• InChIKey: ROHWXHQLSICXOM-JVTWQERESA-N
• XLogP: 8.19
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 53362642) is (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@@](C)(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is ROHWXHQLSICXOM-JVTWQERESA-N. The full InChI is InChI=1S/C30H50O/c1-8-28(5,20(2)3)16-13-21(4)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h9,13,16,20-21,23-27,31H,8,10-12,14-15,17-19H2,1-7H3/b16-13+/t21-,23+,24+,25-,26+,27+,28+,29+,30-/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 426.73 g/mol, XLogP of 8.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 53362642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).