acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane

C30H52 — CID 145429441

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

acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane (PubChem CID 145429441) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane.

Molecular Properties

• Compound Name: acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane
• PubChem CID: 145429441
• Molecular Formula: C30H52
• Molecular Weight: 412.75 g/mol
• Exact Mass: 412.41
• IUPAC Name: acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane
• SMILES: C#C.CC.CC(C)=CCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C26H44.C2H6.C2H2/c1-19(2)9-5-6-10-21-13-15-23-22-14-12-20-11-7-8-17-25(20,3)24(22)16-18-26(21,23)4;2*1-2/h9,20-24H,5-8,10-18H2,1-4H3;1-2H3;1-2H
• InChIKey: DKLOPMCUBWHVIK-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.75
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane (CID 145429441) is acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane.

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

The canonical SMILES for acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane is C#C.CC.CC(C)=CCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C.

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

The InChIKey is DKLOPMCUBWHVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44.C2H6.C2H2/c1-19(2)9-5-6-10-21-13-15-23-22-14-12-20-11-7-8-17-25(20,3)24(22)16-18-26(21,23)4;2*1-2/h9,20-24H,5-8,10-18H2,1-4H3;1-2H3;1-2H.

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

acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane has a molecular weight of 412.75 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;10,13-dimethyl-17-(5-methylhex-4-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane is sourced from PubChem (CID 145429441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).