[1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol

C32H52O2 — CID 90759060

About [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol

[1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol (PubChem CID 90759060) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol.

Molecular Properties

• Compound Name: [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol
• PubChem CID: 90759060
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol
• SMILES: C=C(CC)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(=C)C(C)(CO)C5CCC43C)C12
• InChI: InChI=1S/C32H52O2/c1-8-21(2)23-12-16-32(20-34)18-17-30(6)24(27(23)32)9-10-26-28(4)14-11-22(3)29(5,19-33)25(28)13-15-31(26,30)7/h23-27,33-34H,2-3,8-20H2,1,4-7H3
• InChIKey: ASFQUOPPYHPPGZ-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	7.55
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 [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol?

The IUPAC name of [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol (CID 90759060) is [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol.

What is the SMILES notation for [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol?

The canonical SMILES for [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol is C=C(CC)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(=C)C(C)(CO)C5CCC43C)C12.

What is the InChIKey of [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol?

The InChIKey is ASFQUOPPYHPPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O2/c1-8-21(2)23-12-16-32(20-34)18-17-30(6)24(27(23)32)9-10-26-28(4)14-11-22(3)29(5,19-33)25(28)13-15-31(26,30)7/h23-27,33-34H,2-3,8-20H2,1,4-7H3.

What are the key properties of [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol?

[1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol has a molecular weight of 468.77 g/mol, XLogP of 7.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-but-1-en-2-yl-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-methylidene-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methanol is sourced from PubChem (CID 90759060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).