(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C44H66N6O10 — CID 165378078

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 165378078) has the molecular formula C44H66N6O10 and a molecular weight of 839.04 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 165378078
• Molecular Formula: C44H66N6O10
• Molecular Weight: 839.04 g/mol
• Exact Mass: 838.48
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC3CC3Cn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C44H66N6O10/c1-12-34-44(8)38(50(42(55)60-44)21-30-17-29(30)20-49-22-32(46-47-49)28-14-13-15-31(45)18-28)25(4)35(51)23(2)19-43(7,56-11)39(26(5)36(52)27(6)40(54)58-34)59-41-37(53)33(48(9)10)16-24(3)57-41/h13-15,18,22-27,29-30,33-34,37-39,41,53H,12,16-17,19-21,45H2,1-11H3/t23-,24-,25+,26+,27-,29?,30?,33?,34-,37?,38-,39-,41+,43-,44-/m1/s1
• InChIKey: ZWIXHNOIUOOWDX-OQFXISMOSA-N
• XLogP: 4.37
• TPSA: 197.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.04
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 165378078) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CC3CC3Cn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is ZWIXHNOIUOOWDX-OQFXISMOSA-N. The full InChI is InChI=1S/C44H66N6O10/c1-12-34-44(8)38(50(42(55)60-44)21-30-17-29(30)20-49-22-32(46-47-49)28-14-13-15-31(45)18-28)25(4)35(51)23(2)19-43(7,56-11)39(26(5)36(52)27(6)40(54)58-34)59-41-37(53)33(48(9)10)16-24(3)57-41/h13-15,18,22-27,29-30,33-34,37-39,41,53H,12,16-17,19-21,45H2,1-11H3/t23-,24-,25+,26+,27-,29?,30?,33?,34-,37?,38-,39-,41+,43-,44-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 839.04 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-[[2-[[4-(3-aminophenyl)triazol-1-yl]methyl]cyclopropyl]methyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 165378078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).