(4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C102H160N12O9+2 — CID 86578009

About (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 86578009) has the molecular formula C102H160N12O9+2 and a molecular weight of 1698.48 g/mol. Its IUPAC name is (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

• Compound Name: (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• PubChem CID: 86578009
• Molecular Formula: C102H160N12O9+2
• Molecular Weight: 1698.48 g/mol
• Exact Mass: 1697.24
• IUPAC Name: (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
• SMILES: CC1(C)CC[C@@]2(C(=O)NCc3cn(CC(Cn4cc(CNC(=O)[C@]56CCC(C)(C)CC5C5=CCC7[C@@]8(C)CC[C@H](O)C(C)(C)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)nn4)[N+]4=N[N+](CNC(=O)[C@]56CCC(C)(C)CC5C5=CCC7[C@@]8(C)CC[C@H](O)C(C)(C)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)=CC4)nn3)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C102H158N12O9/c1-85(2)40-43-100(67(48-85)64-22-25-73-91(13)34-31-76(115)88(7,8)70(91)28-37-94(73,16)97(64,19)51-79(100)118)82(121)103-54-61-56-112(108-106-61)58-63(114-47-46-111(110-114)60-105-84(123)102-45-42-87(5,6)50-69(102)66-24-27-75-93(15)36-33-78(117)90(11,12)72(93)30-39-96(75,18)99(66,21)53-81(102)120)59-113-57-62(107-109-113)55-104-83(122)101-44-41-86(3,4)49-68(101)65-23-26-74-92(14)35-32-77(116)89(9,10)71(92)29-38-95(74,17)98(65,20)52-80(101)119/h22-24,46,56-57,63,67-81,115-120H,25-45,47-55,58-60H2,1-21H3,(H-2,103,104,105,121,122,123)/p+2/t63?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76-,77-,78-,79+,80+,81+,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+/m0/s1
• InChIKey: OVUAFUHYWRJTCL-LJLDFDBASA-P
• XLogP: 16.12
• TPSA: 288.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1698.48
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The IUPAC name of (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 86578009) is (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

What is the SMILES notation for (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The canonical SMILES for (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is CC1(C)CC[C@@]2(C(=O)NCc3cn(CC(Cn4cc(CNC(=O)[C@]56CCC(C)(C)CC5C5=CCC7[C@@]8(C)CC[C@H](O)C(C)(C)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)nn4)[N+]4=N[N+](CNC(=O)[C@]56CCC(C)(C)CC5C5=CCC7[C@@]8(C)CC[C@H](O)C(C)(C)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)=CC4)nn3)C(C1)C1=CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

The InChIKey is OVUAFUHYWRJTCL-LJLDFDBASA-P. The full InChI is InChI=1S/C102H158N12O9/c1-85(2)40-43-100(67(48-85)64-22-25-73-91(13)34-31-76(115)88(7,8)70(91)28-37-94(73,16)97(64,19)51-79(100)118)82(121)103-54-61-56-112(108-106-61)58-63(114-47-46-111(110-114)60-105-84(123)102-45-42-87(5,6)50-69(102)66-24-27-75-93(15)36-33-78(117)90(11,12)72(93)30-39-96(75,18)99(66,21)53-81(102)120)59-113-57-62(107-109-113)55-104-83(122)101-44-41-86(3,4)49-68(101)65-23-26-74-92(14)35-32-77(116)89(9,10)71(92)29-38-95(74,17)98(65,20)52-80(101)119/h22-24,46,56-57,63,67-81,115-120H,25-45,47-55,58-60H2,1-21H3,(H-2,103,104,105,121,122,123)/p+2/t63?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76-,77-,78-,79+,80+,81+,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+/m0/s1.

What are the key properties of (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?

(4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 1698.48 g/mol, XLogP of 16.12, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,6aS,6bR,10S,12aR)-N-[[1-[2-[1-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]-4H-triazole-1,3-diium-3-yl]-3-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 86578009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).