acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide

C40H75N5O — CID 142305135

About acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide

acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide (PubChem CID 142305135) has the molecular formula C40H75N5O and a molecular weight of 642.07 g/mol. Its IUPAC name is acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide.

Molecular Properties

• Compound Name: acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide
• PubChem CID: 142305135
• Molecular Formula: C40H75N5O
• Molecular Weight: 642.07 g/mol
• Exact Mass: 641.60
• IUPAC Name: acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide
• SMILES: C#C.CC(C)N(C(=O)CCCC1CCC2C3CCC4CC(NCCCNCCCNCCCN)CCC4(C)C3CCC12C)C(C)C
• InChI: InChI=1S/C38H73N5O.C2H2/c1-28(2)43(29(3)4)36(44)12-7-11-30-14-16-34-33-15-13-31-27-32(17-19-38(31,6)35(33)18-20-37(30,34)5)42-26-10-25-41-24-9-23-40-22-8-21-39;1-2/h28-35,40-42H,7-27,39H2,1-6H3;1-2H
• InChIKey: QDRNBRKAGYQPBB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 82.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.07
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide?

The IUPAC name of acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide (CID 142305135) is acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide.

What is the SMILES notation for acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide?

The canonical SMILES for acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide is C#C.CC(C)N(C(=O)CCCC1CCC2C3CCC4CC(NCCCNCCCNCCCN)CCC4(C)C3CCC12C)C(C)C.

What is the InChIKey of acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide?

The InChIKey is QDRNBRKAGYQPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73N5O.C2H2/c1-28(2)43(29(3)4)36(44)12-7-11-30-14-16-34-33-15-13-31-27-32(17-19-38(31,6)35(33)18-20-37(30,34)5)42-26-10-25-41-24-9-23-40-22-8-21-39;1-2/h28-35,40-42H,7-27,39H2,1-6H3;1-2H.

What are the key properties of acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide?

acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide has a molecular weight of 642.07 g/mol, XLogP of 6.98, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-di(propan-2-yl)butanamide is sourced from PubChem (CID 142305135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).