(10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C33H58N4O4 — CID 18737945

About (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

(10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18737945) has the molecular formula C33H58N4O4 and a molecular weight of 574.85 g/mol. Its IUPAC name is (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18737945
• Molecular Formula: C33H58N4O4
• Molecular Weight: 574.85 g/mol
• Exact Mass: 574.45
• IUPAC Name: (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C1CCC2C3CC=C4CC(OC(=O)NC(CO)C(=O)N(CCCN)CCCCN)CCC4(C)C3CCC12C
• InChI: InChI=1S/C33H58N4O4/c1-22(2)26-10-11-27-25-9-8-23-20-24(12-14-32(23,3)28(25)13-15-33(26,27)4)41-31(40)36-29(21-38)30(39)37(19-7-17-35)18-6-5-16-34/h8,22,24-29,38H,5-7,9-21,34-35H2,1-4H3,(H,36,40)
• InChIKey: QVAIIALXGRHUJY-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 130.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.85
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18737945) is (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CC(C)C1CCC2C3CC=C4CC(OC(=O)NC(CO)C(=O)N(CCCN)CCCCN)CCC4(C)C3CCC12C.

What is the InChIKey of (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is QVAIIALXGRHUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N4O4/c1-22(2)26-10-11-27-25-9-8-23-20-24(12-14-32(23,3)28(25)13-15-33(26,27)4)41-31(40)36-29(21-38)30(39)37(19-7-17-35)18-6-5-16-34/h8,22,24-29,38H,5-7,9-21,34-35H2,1-4H3,(H,36,40).

What are the key properties of (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

(10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 574.85 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) N-[1-[4-aminobutyl(3-aminopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18737945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).