ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H54O2 — CID 168939522

About ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 168939522) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is ethane;17-(4-hydroxy-4-methyloctyl)-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: ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 168939522
• Molecular Formula: C30H54O2
• Molecular Weight: 446.76 g/mol
• Exact Mass: 446.41
• IUPAC Name: ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CC.CCCCC(C)(O)CCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H48O2.C2H6/c1-5-6-15-26(2,30)16-7-8-20-10-12-24-23-11-9-21-19-22(29)13-17-28(21,4)25(23)14-18-27(20,24)3;1-2/h9,20,22-25,29-30H,5-8,10-19H2,1-4H3;1-2H3
• InChIKey: UNMHNHKSPPVYQZ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.76
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;17-(4-hydroxy-4-methyloctyl)-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 ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 168939522) is ethane;17-(4-hydroxy-4-methyloctyl)-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 ethane;17-(4-hydroxy-4-methyloctyl)-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 ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC.CCCCC(C)(O)CCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of ethane;17-(4-hydroxy-4-methyloctyl)-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 UNMHNHKSPPVYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2.C2H6/c1-5-6-15-26(2,30)16-7-8-20-10-12-24-23-11-9-21-19-22(29)13-17-28(21,4)25(23)14-18-27(20,24)3;1-2/h9,20,22-25,29-30H,5-8,10-19H2,1-4H3;1-2H3.

What are the key properties of ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

ethane;17-(4-hydroxy-4-methyloctyl)-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 446.76 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;17-(4-hydroxy-4-methyloctyl)-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 168939522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).