(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione

C46H71N7O12 — CID 88543736

About (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione

(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione (PubChem CID 88543736) has the molecular formula C46H71N7O12 and a molecular weight of 914.11 g/mol. Its IUPAC name is (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione.

Molecular Properties

• Compound Name: (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
• PubChem CID: 88543736
• Molecular Formula: C46H71N7O12
• Molecular Weight: 914.11 g/mol
• Exact Mass: 913.52
• IUPAC Name: (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCCCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)/C(=N\O[C@@H]2CCNC2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H71N7O12/c1-9-37-46(7,58)41(56)28(3)38(49-65-35-17-19-47-24-35)32-23-45(6,61-26-32)42(29(4)39(54)30(5)43(57)63-37)64-44-40(55)36(22-27(2)62-44)51(8)21-18-33-25-52(50-48-33)20-11-10-12-31-13-15-34(16-14-31)53(59)60/h13-16,25,27-30,32,35-37,40-42,44,47,55-56,58H,9-12,17-24,26H2,1-8H3/b49-38-/t27-,28+,29+,30-,32+,35-,36+,37-,40-,41-,42-,44+,45-,46-/m1/s1
• InChIKey: ACOZKXHDBMZMGD-FZCXVUROSA-N
• XLogP: 3.39
• TPSA: 242.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.11
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione?

The IUPAC name of (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione (CID 88543736) is (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione.

What is the SMILES notation for (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione?

The canonical SMILES for (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn(CCCCc4ccc([N+](=O)[O-])cc4)nn3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)/C(=N\O[C@@H]2CCNC2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione?

The InChIKey is ACOZKXHDBMZMGD-FZCXVUROSA-N. The full InChI is InChI=1S/C46H71N7O12/c1-9-37-46(7,58)41(56)28(3)38(49-65-35-17-19-47-24-35)32-23-45(6,61-26-32)42(29(4)39(54)30(5)43(57)63-37)64-44-40(55)36(22-27(2)62-44)51(8)21-18-33-25-52(50-48-33)20-11-10-12-31-13-15-34(16-14-31)53(59)60/h13-16,25,27-30,32,35-37,40-42,44,47,55-56,58H,9-12,17-24,26H2,1-8H3/b49-38-/t27-,28+,29+,30-,32+,35-,36+,37-,40-,41-,42-,44+,45-,46-/m1/s1.

What are the key properties of (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione?

(1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione has a molecular weight of 914.11 g/mol, XLogP of 3.39, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2E,3S,4R,5S,6R,9R,11R,12R,13R)-6-ethyl-4,5-dihydroxy-12-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2-[(3R)-pyrrolidin-3-yl]oxyimino-7,14-dioxabicyclo[11.2.1]hexadecane-8,10-dione is sourced from PubChem (CID 88543736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).