2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide

C41H62N2O4 — CID 88530755

About 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide

2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide (PubChem CID 88530755) has the molecular formula C41H62N2O4 and a molecular weight of 646.96 g/mol. Its IUPAC name is 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide.

Molecular Properties

• Compound Name: 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide
• PubChem CID: 88530755
• Molecular Formula: C41H62N2O4
• Molecular Weight: 646.96 g/mol
• Exact Mass: 646.47
• IUPAC Name: 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide
• SMILES: CC(C)[C@@H]1CC[C@]2(C(=O)NCC[N+](C)(C)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H62N2O4/c1-27(2)30-16-21-41(36(45)42-24-25-43(8,9)46)23-22-39(6)32(35(30)41)14-15-34-38(5)19-17-31(28-10-12-29(13-11-28)47-26-44)37(3,4)33(38)18-20-40(34,39)7/h10-13,17,26-27,30,32-35H,14-16,18-25H2,1-9H3,(H,42,45)/t30-,32+,33-,34+,35+,38-,39+,40+,41-/m0/s1
• InChIKey: RXHICJNLSNRCKU-NMOVGBSOSA-N
• XLogP: 8.64
• TPSA: 78.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.96
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide?

The IUPAC name of 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide (CID 88530755) is 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide.

What is the SMILES notation for 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide?

The canonical SMILES for 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide is CC(C)[C@@H]1CC[C@]2(C(=O)NCC[N+](C)(C)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(OC=O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide?

The InChIKey is RXHICJNLSNRCKU-NMOVGBSOSA-N. The full InChI is InChI=1S/C41H62N2O4/c1-27(2)30-16-21-41(36(45)42-24-25-43(8,9)46)23-22-39(6)32(35(30)41)14-15-34-38(5)19-17-31(28-10-12-29(13-11-28)47-26-44)37(3,4)33(38)18-20-40(34,39)7/h10-13,17,26-27,30,32-35H,14-16,18-25H2,1-9H3,(H,42,45)/t30-,32+,33-,34+,35+,38-,39+,40+,41-/m0/s1.

What are the key properties of 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide?

2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide has a molecular weight of 646.96 g/mol, XLogP of 8.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-formyloxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 88530755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).