[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate

C43H58NO4+ — CID 56676899

About [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate (PubChem CID 56676899) has the molecular formula C43H58NO4+ and a molecular weight of 652.94 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate
• PubChem CID: 56676899
• Molecular Formula: C43H58NO4+
• Molecular Weight: 652.94 g/mol
• Exact Mass: 652.44
• IUPAC Name: [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate
• SMILES: CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[n+]6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C43H58NO4/c1-38(2)22-24-43(36(45)47-29-30-14-10-8-11-15-30)25-23-41(6)31(32(43)28-38)16-17-34-40(5)20-19-35(48-37(46)44-26-12-9-13-27-44)39(3,4)33(40)18-21-42(34,41)7/h8-16,26-27,32-35H,17-25,28-29H2,1-7H3/q+1/t32-,33-,34+,35-,40-,41+,42+,43-/m0/s1
• InChIKey: JNYDCKVFXUZLEV-ZVAGFZNZSA-N
• XLogP: 9.87
• TPSA: 56.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.94
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate?

The IUPAC name of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate (CID 56676899) is [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate.

What is the SMILES notation for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate?

The canonical SMILES for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[n+]6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate?

The InChIKey is JNYDCKVFXUZLEV-ZVAGFZNZSA-N. The full InChI is InChI=1S/C43H58NO4/c1-38(2)22-24-43(36(45)47-29-30-14-10-8-11-15-30)25-23-41(6)31(32(43)28-38)16-17-34-40(5)20-19-35(48-37(46)44-26-12-9-13-27-44)39(3,4)33(40)18-21-42(34,41)7/h8-16,26-27,32-35H,17-25,28-29H2,1-7H3/q+1/t32-,33-,34+,35-,40-,41+,42+,43-/m0/s1.

What are the key properties of [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate?

[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate has a molecular weight of 652.94 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-phenylmethoxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] pyridin-1-ium-1-carboxylate is sourced from PubChem (CID 56676899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).