but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol

C35H56O — CID 145429445

About but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol

but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol (PubChem CID 145429445) has the molecular formula C35H56O and a molecular weight of 492.83 g/mol. Its IUPAC name is but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol.

Molecular Properties

• Compound Name: but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
• PubChem CID: 145429445
• Molecular Formula: C35H56O
• Molecular Weight: 492.83 g/mol
• Exact Mass: 492.43
• IUPAC Name: but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
• SMILES: C=CCC.CC12CCCCC1CCC1C2CCC2(C)C(CCC/C=C/c3ccccc3)CCC12.CO
• InChI: InChI=1S/C30H44.C4H8.CH4O/c1-29-21-10-9-15-24(29)16-18-26-27-19-17-25(30(27,2)22-20-28(26)29)14-8-4-7-13-23-11-5-3-6-12-23;1-3-4-2;1-2/h3,5-7,11-13,24-28H,4,8-10,14-22H2,1-2H3;3H,1,4H2,2H3;2H,1H3/b13-7+
• InChIKey: QWTLSQGPQXAXMU-JOZOFPPJSA-N
• XLogP: 10.11
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.83
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?

The IUPAC name of but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol (CID 145429445) is but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol.

What is the SMILES notation for but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?

The canonical SMILES for but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol is C=CCC.CC12CCCCC1CCC1C2CCC2(C)C(CCC/C=C/c3ccccc3)CCC12.CO.

What is the InChIKey of but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?

The InChIKey is QWTLSQGPQXAXMU-JOZOFPPJSA-N. The full InChI is InChI=1S/C30H44.C4H8.CH4O/c1-29-21-10-9-15-24(29)16-18-26-27-19-17-25(30(27,2)22-20-28(26)29)14-8-4-7-13-23-11-5-3-6-12-23;1-3-4-2;1-2/h3,5-7,11-13,24-28H,4,8-10,14-22H2,1-2H3;3H,1,4H2,2H3;2H,1H3/b13-7+;;.

What are the key properties of but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol?

but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol has a molecular weight of 492.83 g/mol, XLogP of 10.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for but-1-ene;10,13-dimethyl-17-[(E)-5-phenylpent-4-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol is sourced from PubChem (CID 145429445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).