(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C36H62N4O2 — CID 155927313

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 155927313) has the molecular formula C36H62N4O2 and a molecular weight of 582.92 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 155927313
• Molecular Formula: C36H62N4O2
• Molecular Weight: 582.92 g/mol
• Exact Mass: 582.49
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNCCNCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H62N4O2/c1-24(2)25-10-15-36(31(42)40-23-22-39-21-20-38-19-18-37)17-16-34(6)26(30(25)36)8-9-28-33(5)13-12-29(41)32(3,4)27(33)11-14-35(28,34)7/h25-28,30,38-39H,1,8-23,37H2,2-7H3,(H,40,42)/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1
• InChIKey: ZRVPKFUHANBQHL-BYRIPPSCSA-N
• XLogP: 5.47
• TPSA: 96.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	5.47
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 155927313) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCNCCNCCN)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is ZRVPKFUHANBQHL-BYRIPPSCSA-N. The full InChI is InChI=1S/C36H62N4O2/c1-24(2)25-10-15-36(31(42)40-23-22-39-21-20-38-19-18-37)17-16-34(6)26(30(25)36)8-9-28-33(5)13-12-29(41)32(3,4)27(33)11-14-35(28,34)7/h25-28,30,38-39H,1,8-23,37H2,2-7H3,(H,40,42)/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 582.92 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[2-[2-(2-aminoethylamino)ethylamino]ethyl]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 155927313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).