[10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate

C33H58N2O2 — CID 54321466

About [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate

[10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate (PubChem CID 54321466) has the molecular formula C33H58N2O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate.

Molecular Properties

• Compound Name: [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate
• PubChem CID: 54321466
• Molecular Formula: C33H58N2O2
• Molecular Weight: 514.84 g/mol
• Exact Mass: 514.45
• IUPAC Name: [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate
• SMILES: CC(C)CCCC(C)C1CCC2C1CCC1C2CC=C2CC(OC(=O)CCNCCCCN)CCC21C
• InChI: InChI=1S/C33H58N2O2/c1-23(2)8-7-9-24(3)27-12-13-29-28(27)14-15-31-30(29)11-10-25-22-26(16-18-33(25,31)4)37-32(36)17-21-35-20-6-5-19-34/h10,23-24,26-31,35H,5-9,11-22,34H2,1-4H3
• InChIKey: SRZFFUSWIVAUHI-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 64.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate?

The IUPAC name of [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate (CID 54321466) is [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate.

What is the SMILES notation for [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate?

The canonical SMILES for [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate is CC(C)CCCC(C)C1CCC2C1CCC1C2CC=C2CC(OC(=O)CCNCCCCN)CCC21C.

What is the InChIKey of [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate?

The InChIKey is SRZFFUSWIVAUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N2O2/c1-23(2)8-7-9-24(3)27-12-13-29-28(27)14-15-31-30(29)11-10-25-22-26(16-18-33(25,31)4)37-32(36)17-21-35-20-6-5-19-34/h10,23-24,26-31,35H,5-9,11-22,34H2,1-4H3.

What are the key properties of [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate?

[10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate has a molecular weight of 514.84 g/mol, XLogP of 7.27, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [10-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-(4-aminobutylamino)propanoate is sourced from PubChem (CID 54321466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).