(1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol

C33H56O — CID 76812940

About (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol

(1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol (PubChem CID 76812940) has the molecular formula C33H56O and a molecular weight of 468.81 g/mol. Its IUPAC name is (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol.

Molecular Properties

• Compound Name: (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol
• PubChem CID: 76812940
• Molecular Formula: C33H56O
• Molecular Weight: 468.81 g/mol
• Exact Mass: 468.43
• IUPAC Name: (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol
• SMILES: C=C(CC)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(C)C(C)(CC)C5CCC43C)C12
• InChI: InChI=1S/C33H56O/c1-9-22(3)24-14-18-33(21-34)20-19-31(7)25(28(24)33)11-12-27-30(6)16-13-23(4)29(5,10-2)26(30)15-17-32(27,31)8/h23-28,34H,3,9-21H2,1-2,4-8H3
• InChIKey: OFMVELBMPQXRKF-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.81
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol?

The IUPAC name of (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol (CID 76812940) is (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol.

What is the SMILES notation for (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol?

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

What is the InChIKey of (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol?

The InChIKey is OFMVELBMPQXRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O/c1-9-22(3)24-14-18-33(21-34)20-19-31(7)25(28(24)33)11-12-27-30(6)16-13-23(4)29(5,10-2)26(30)15-17-32(27,31)8/h23-28,34H,3,9-21H2,1-2,4-8H3.

What are the key properties of (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol?

(1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol has a molecular weight of 468.81 g/mol, XLogP of 9.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1-but-1-en-2-yl-8-ethyl-5a,5b,8,9,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)methanol is sourced from PubChem (CID 76812940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).