4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

C30H52O2 — CID 634340

About 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (PubChem CID 634340) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

• Compound Name: 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• PubChem CID: 634340
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
• SMILES: CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3C(O)CC12C
• InChI: InChI=1S/C30H52O2/c1-19(2)10-9-11-20(3)21-14-17-29(7)22-12-13-24-27(4,5)25(32)15-16-28(24,6)26(22)23(31)18-30(21,29)8/h12,19-21,23-26,31-32H,9-11,13-18H2,1-8H3
• InChIKey: CQDWZUMEZSNHCV-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	7.39
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 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

The IUPAC name of 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (CID 634340) is 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

What is the SMILES notation for 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

The canonical SMILES for 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is CC(C)CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3C(O)CC12C.

What is the InChIKey of 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

The InChIKey is CQDWZUMEZSNHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O2/c1-19(2)10-9-11-20(3)21-14-17-29(7)22-12-13-24-27(4,5)25(32)15-16-28(24,6)26(22)23(31)18-30(21,29)8/h12,19-21,23-26,31-32H,9-11,13-18H2,1-8H3.

What are the key properties of 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?

4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 444.74 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 634340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).