methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

C41H62N2O6 — CID 53345680

About methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (PubChem CID 53345680) has the molecular formula C41H62N2O6 and a molecular weight of 678.96 g/mol. Its IUPAC name is methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• PubChem CID: 53345680
• Molecular Formula: C41H62N2O6
• Molecular Weight: 678.96 g/mol
• Exact Mass: 678.46
• IUPAC Name: methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• SMILES: COC(=O)[C@@]1(C)CC[C@]2(C(=O)NCCCNCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C41H62N2O6/c1-36(35(48)49-6)17-19-41(34(47)43-22-10-21-42-25-27-11-8-7-9-12-27)20-18-39(4)28(29(41)23-36)13-14-32-37(2)24-30(45)33(46)38(3,26-44)31(37)15-16-40(32,39)5/h7-9,11-13,29-33,42,44-46H,10,14-26H2,1-6H3,(H,43,47)/t29?,30-,31?,32?,33-,36-,37-,38-,39+,40+,41-/m0/s1
• InChIKey: YVJPYBFBVHPKSH-RNCBBREOSA-N
• XLogP: 5.54
• TPSA: 128.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.96
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The IUPAC name of methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (CID 53345680) is methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

What is the SMILES notation for methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The canonical SMILES for methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is COC(=O)[C@@]1(C)CC[C@]2(C(=O)NCCCNCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1.

What is the InChIKey of methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The InChIKey is YVJPYBFBVHPKSH-RNCBBREOSA-N. The full InChI is InChI=1S/C41H62N2O6/c1-36(35(48)49-6)17-19-41(34(47)43-22-10-21-42-25-27-11-8-7-9-12-27)20-18-39(4)28(29(41)23-36)13-14-32-37(2)24-30(45)33(46)38(3,26-44)31(37)15-16-40(32,39)5/h7-9,11-13,29-33,42,44-46H,10,14-26H2,1-6H3,(H,43,47)/t29?,30-,31?,32?,33-,36-,37-,38-,39+,40+,41-/m0/s1.

What are the key properties of methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 678.96 g/mol, XLogP of 5.54, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aR,6aS,6bR,9R,10R,11S,12aR)-4a-[3-(benzylamino)propylcarbamoyl]-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 53345680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).