(1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione

C43H68N6O9 — CID 140928714

About (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione

(1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione (PubChem CID 140928714) has the molecular formula C43H68N6O9 and a molecular weight of 813.05 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione
• PubChem CID: 140928714
• Molecular Formula: C43H68N6O9
• Molecular Weight: 813.05 g/mol
• Exact Mass: 812.50
• IUPAC Name: (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)CC(C)C[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C43H68N6O9/c1-12-34-43(8)37(49(41(53)58-43)19-14-13-18-48-24-32(45-46-48)30-16-15-17-31(44)22-30)26(3)20-25(2)23-42(7,54-11)38(28(5)35(50)29(6)39(52)56-34)57-40-36(51)33(47(9)10)21-27(4)55-40/h15-17,22,24-29,33-34,36-38,40,51H,12-14,18-21,23,44H2,1-11H3/t25?,26-,27?,28-,29+,33?,34+,36?,37+,38+,40-,42+,43+/m0/s1
• InChIKey: KSCHOSBLUXJASN-DHLTUFTFSA-N
• XLogP: 5.33
• TPSA: 180.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione (CID 140928714) is (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)CC(C)C[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione?

The InChIKey is KSCHOSBLUXJASN-DHLTUFTFSA-N. The full InChI is InChI=1S/C43H68N6O9/c1-12-34-43(8)37(49(41(53)58-43)19-14-13-18-48-24-32(45-46-48)30-16-15-17-31(44)22-30)26(3)20-25(2)23-42(7,54-11)38(28(5)35(50)29(6)39(52)56-34)57-40-36(51)33(47(9)10)21-27(4)55-40/h15-17,22,24-29,33-34,36-38,40,51H,12-14,18-21,23,44H2,1-11H3/t25?,26-,27?,28-,29+,33?,34+,36?,37+,38+,40-,42+,43+/m0/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione?

(1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione has a molecular weight of 813.05 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,13S,14R)-15-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S)-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-4,6,16-trione is sourced from PubChem (CID 140928714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).