(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[3-[bis(2-cyanoethyl)amino]propyl]-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

C39H60N4O2 — CID 155927171

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[3-[bis(2-cyanoethyl)amino]propyl]-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-[3-[bis(2-cyanoethyl)amino]propyl]-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 155927171) has the molecular formula C39H60N4O2 and a molecular weight of 616.94 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[3-[bis(2-cyanoethyl)amino]propyl]-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-[3-[bis(2-cyanoethyl)amino]propyl]-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: 155927171
• Molecular Formula: C39H60N4O2
• Molecular Weight: 616.94 g/mol
• Exact Mass: 616.47
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[3-[bis(2-cyanoethyl)amino]propyl]-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)NCCCN(CCC#N)CCC#N)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/C39H60N4O2/c1-27(2)28-13-18-39(34(45)42-23-10-26-43(24-8-21-40)25-9-22-41)20-19-37(6)29(33(28)39)11-12-31-36(5)16-15-32(44)35(3,4)30(36)14-17-38(31,37)7/h28-31,33H,1,8-20,23-26H2,2-7H3,(H,42,45)/t28-,29+,30-,31+,33+,36-,37+,38+,39-/m0/s1
• InChIKey: BQASHWBMWYHJDT-WHKYHWPLSA-N
• XLogP: 7.85
• TPSA: 96.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.94
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
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-[3-[bis(2-cyanoethyl)amino]propyl]-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-[3-[bis(2-cyanoethyl)amino]propyl]-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 155927171) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[3-[bis(2-cyanoethyl)amino]propyl]-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-[3-[bis(2-cyanoethyl)amino]propyl]-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-[3-[bis(2-cyanoethyl)amino]propyl]-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)NCCCN(CCC#N)CCC#N)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-[3-[bis(2-cyanoethyl)amino]propyl]-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 BQASHWBMWYHJDT-WHKYHWPLSA-N. The full InChI is InChI=1S/C39H60N4O2/c1-27(2)28-13-18-39(34(45)42-23-10-26-43(24-8-21-40)25-9-22-41)20-19-37(6)29(33(28)39)11-12-31-36(5)16-15-32(44)35(3,4)30(36)14-17-38(31,37)7/h28-31,33H,1,8-20,23-26H2,2-7H3,(H,42,45)/t28-,29+,30-,31+,33+,36-,37+,38+,39-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-N-[3-[bis(2-cyanoethyl)amino]propyl]-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-[3-[bis(2-cyanoethyl)amino]propyl]-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 616.94 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 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-[3-[bis(2-cyanoethyl)amino]propyl]-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 155927171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).