1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

C30H50O2 — CID 16639343

About 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (PubChem CID 16639343) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
• PubChem CID: 16639343
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
• SMILES: C=CC1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12C
• InChI: InChI=1S/C30H50O2/c1-8-20-11-16-30(19-31)18-17-28(6)23(29(20,30)7)10-9-22-26(4)14-13-24(32)25(2,3)21(26)12-15-27(22,28)5/h8,20-24,31-32H,1,9-19H2,2-7H3
• InChIKey: UQAXFXKAHINBDU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	7.00
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-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

The IUPAC name of 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (CID 16639343) is 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.

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

The canonical SMILES for 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is C=CC1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12C.

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

The InChIKey is UQAXFXKAHINBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O2/c1-8-20-11-16-30(19-31)18-17-28(6)23(29(20,30)7)10-9-22-26(4)14-13-24(32)25(2,3)21(26)12-15-27(22,28)5/h8,20-24,31-32H,1,9-19H2,2-7H3.

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

1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol has a molecular weight of 442.73 g/mol, XLogP of 7.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethenyl-3a-(hydroxymethyl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 16639343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).