(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-[3-(4-nitrophenoxy)propyl]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

C45H69N7O13 — CID 88543722

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-[3-(4-nitrophenoxy)propyl]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-[3-(4-nitrophenoxy)propyl]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 88543722) has the molecular formula C45H69N7O13 and a molecular weight of 916.08 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-[3-(4-nitrophenoxy)propyl]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-[3-(4-nitrophenoxy)propyl]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: 88543722
• Molecular Formula: C45H69N7O13
• Molecular Weight: 916.08 g/mol
• Exact Mass: 915.50
• 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-[3-(4-nitrophenoxy)propyl]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(CCCOc4ccc([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/C45H69N7O13/c1-9-36-45(7,57)40(55)27(3)37(48-65-34-15-17-46-23-34)30-22-44(6,61-25-30)41(28(4)38(53)29(5)42(56)63-36)64-43-39(54)35(21-26(2)62-43)50(8)19-16-31-24-51(49-47-31)18-10-20-60-33-13-11-32(12-14-33)52(58)59/h11-14,24,26-30,34-36,39-41,43,46,54-55,57H,9-10,15-23,25H2,1-8H3/b48-37-/t26-,27+,28+,29-,30+,34-,35+,36-,39-,40-,41-,43+,44-,45-/m1/s1
• InChIKey: BTKDLMASUHECQT-OJQRKAOOSA-N
• XLogP: 2.83
• TPSA: 251.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.08
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[3-(4-nitrophenoxy)propyl]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-[3-(4-nitrophenoxy)propyl]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 88543722) 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-[3-(4-nitrophenoxy)propyl]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-[3-(4-nitrophenoxy)propyl]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-[3-(4-nitrophenoxy)propyl]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(CCCOc4ccc([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-[3-(4-nitrophenoxy)propyl]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 BTKDLMASUHECQT-OJQRKAOOSA-N. The full InChI is InChI=1S/C45H69N7O13/c1-9-36-45(7,57)40(55)27(3)37(48-65-34-15-17-46-23-34)30-22-44(6,61-25-30)41(28(4)38(53)29(5)42(56)63-36)64-43-39(54)35(21-26(2)62-43)50(8)19-16-31-24-51(49-47-31)18-10-20-60-33-13-11-32(12-14-33)52(58)59/h11-14,24,26-30,34-36,39-41,43,46,54-55,57H,9-10,15-23,25H2,1-8H3/b48-37-/t26-,27+,28+,29-,30+,34-,35+,36-,39-,40-,41-,43+,44-,45-/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-[3-(4-nitrophenoxy)propyl]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-[3-(4-nitrophenoxy)propyl]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 916.08 g/mol, XLogP of 2.83, 15 rotatable bonds, 4 hydrogen bond donors, and 19 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-[3-(4-nitrophenoxy)propyl]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 88543722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).