6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol

C30H50O3 — CID 163065803

About 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol

6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol (PubChem CID 163065803) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol.

Molecular Properties

• Compound Name: 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol
• PubChem CID: 163065803
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol
• SMILES: CC(=CCC(O)C(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)CO
• InChI: InChI=1S/C30H50O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-26,31-33H,9-18H2,1-7H3
• InChIKey: UEHNBMMEBJQBAI-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol?

The IUPAC name of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol (CID 163065803) is 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol.

What is the SMILES notation for 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol?

The canonical SMILES for 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol is CC(=CCC(O)C(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)CO.

What is the InChIKey of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol?

The InChIKey is UEHNBMMEBJQBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O3/c1-19(18-31)8-10-24(32)20(2)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-26,31-33H,9-18H2,1-7H3.

What are the key properties of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol?

6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol has a molecular weight of 458.73 g/mol, XLogP of 6.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-ene-1,5-diol is sourced from PubChem (CID 163065803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).