10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

C37H56O — CID 4565302

About 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (PubChem CID 4565302) has the molecular formula C37H56O and a molecular weight of 516.85 g/mol. Its IUPAC name is 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
• PubChem CID: 4565302
• Molecular Formula: C37H56O
• Molecular Weight: 516.85 g/mol
• Exact Mass: 516.43
• IUPAC Name: 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
• SMILES: CC(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CC(=Cc6ccccc6)C(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C37H56O/c1-24(2)27-16-18-34(5)20-21-36(7)28(31(27)34)14-15-30-35(6)23-26(22-25-12-10-9-11-13-25)32(38)33(3,4)29(35)17-19-37(30,36)8/h9-13,22,24,27-32,38H,14-21,23H2,1-8H3
• InChIKey: GXXPROWADNKVSY-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

The IUPAC name of 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (CID 4565302) is 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.

What is the SMILES notation for 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

The canonical SMILES for 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is CC(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CC(=Cc6ccccc6)C(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

The InChIKey is GXXPROWADNKVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O/c1-24(2)27-16-18-34(5)20-21-36(7)28(31(27)34)14-15-30-35(6)23-26(22-25-12-10-9-11-13-25)32(38)33(3,4)29(35)17-19-37(30,36)8/h9-13,22,24,27-32,38H,14-21,23H2,1-8H3.

What are the key properties of 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol has a molecular weight of 516.85 g/mol, XLogP of 9.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-benzylidene-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 4565302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).