(1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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

C34H56N2O2 — CID 67776750

About (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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,13aR,13bR)-N-[2-(dimethylamino)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 67776750) has the molecular formula C34H56N2O2 and a molecular weight of 524.83 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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,13aR,13bR)-N-[2-(dimethylamino)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: 67776750
• Molecular Formula: C34H56N2O2
• Molecular Weight: 524.83 g/mol
• Exact Mass: 524.43
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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)NCCN(C)C)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C34H56N2O2/c1-22(2)23-12-17-34(29(38)35-20-21-36(8)9)19-18-32(6)24(28(23)34)10-11-26-31(5)15-14-27(37)30(3,4)25(31)13-16-33(26,32)7/h23-26,28H,1,10-21H2,2-9H3,(H,35,38)/t23-,24+,25-,26?,28+,31-,32+,33+,34-/m0/s1
• InChIKey: LKQAWTJDCFFXCS-CWYLAOQSSA-N
• XLogP: 6.89
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.83
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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,13aR,13bR)-N-[2-(dimethylamino)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 67776750) is (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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,13aR,13bR)-N-[2-(dimethylamino)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,13aR,13bR)-N-[2-(dimethylamino)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)NCCN(C)C)CC[C@]3(C)[C@H](CCC4[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,13aR,13bR)-N-[2-(dimethylamino)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 LKQAWTJDCFFXCS-CWYLAOQSSA-N. The full InChI is InChI=1S/C34H56N2O2/c1-22(2)23-12-17-34(29(38)35-20-21-36(8)9)19-18-32(6)24(28(23)34)10-11-26-31(5)15-14-27(37)30(3,4)25(31)13-16-33(26,32)7/h23-26,28H,1,10-21H2,2-9H3,(H,35,38)/t23-,24+,25-,26?,28+,31-,32+,33+,34-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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,13aR,13bR)-N-[2-(dimethylamino)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 524.83 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aR,13aR,13bR)-N-[2-(dimethylamino)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 67776750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).