10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine

C39H75N — CID 156804850

About 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine

10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine (PubChem CID 156804850) has the molecular formula C39H75N and a molecular weight of 558.04 g/mol. Its IUPAC name is 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine.

Molecular Properties

• Compound Name: 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine
• PubChem CID: 156804850
• Molecular Formula: C39H75N
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.59
• IUPAC Name: 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine
• SMILES: CC.CCCCCCCCCCCCCCC1CCC2C3CC=C4CC(C(C)C)CCC4(C)C3CCC12C.CN
• InChI: InChI=1S/C36H64.C2H6.CH5N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-30-20-22-33-32-21-19-31-27-29(28(2)3)23-25-36(31,5)34(32)24-26-35(30,33)4;2*1-2/h19,28-30,32-34H,6-18,20-27H2,1-5H3;1-2H3;2H2,1H3
• InChIKey: XMQRJKFVWLCGTC-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	12.53
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 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine?

The IUPAC name of 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine (CID 156804850) is 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine.

What is the SMILES notation for 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine?

The canonical SMILES for 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine is CC.CCCCCCCCCCCCCCC1CCC2C3CC=C4CC(C(C)C)CCC4(C)C3CCC12C.CN.

What is the InChIKey of 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine?

The InChIKey is XMQRJKFVWLCGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64.C2H6.CH5N/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-30-20-22-33-32-21-19-31-27-29(28(2)3)23-25-36(31,5)34(32)24-26-35(30,33)4;2*1-2/h19,28-30,32-34H,6-18,20-27H2,1-5H3;1-2H3;2H2,1H3.

What are the key properties of 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine?

10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine has a molecular weight of 558.04 g/mol, XLogP of 12.53, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-3-propan-2-yl-17-tetradecyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;ethane;methanamine is sourced from PubChem (CID 156804850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).