(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

C47H77N7O11S — CID 122579670

About (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 122579670) has the molecular formula C47H77N7O11S and a molecular weight of 948.24 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 122579670
• Molecular Formula: C47H77N7O11S
• Molecular Weight: 948.24 g/mol
• Exact Mass: 947.54
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• 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)CCCS(C)(=O)=O)C2O)[C@](C)(OC)C[C@@H](C)CN(C)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C47H77N7O11S/c1-13-38-47(8)41(54(45(58)65-47)22-15-14-21-53-28-36(49-50-53)34-18-16-19-35(48)25-34)33(6)52(10)27-29(2)26-46(7,61-11)42(31(4)39(55)32(5)43(57)63-38)64-44-40(56)37(24-30(3)62-44)51(9)20-17-23-66(12,59)60/h16,18-19,25,28-33,37-38,40-42,44,56H,13-15,17,20-24,26-27,48H2,1-12H3/t29-,30-,31+,32-,33-,37?,38-,40?,41-,42-,44+,46-,47-/m1/s1
• InChIKey: UXUWXNIDQXXZQD-VBRLOWQXSA-N
• XLogP: 4.43
• TPSA: 218.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.24
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 122579670) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione 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)CCCS(C)(=O)=O)C2O)[C@](C)(OC)C[C@@H](C)CN(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,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is UXUWXNIDQXXZQD-VBRLOWQXSA-N. The full InChI is InChI=1S/C47H77N7O11S/c1-13-38-47(8)41(54(45(58)65-47)22-15-14-21-53-28-36(49-50-53)34-18-16-19-35(48)25-34)33(6)52(10)27-29(2)26-46(7,61-11)42(31(4)39(55)32(5)43(57)63-38)64-44-40(56)37(24-30(3)62-44)51(9)20-17-23-66(12,59)60/h16,18-19,25,28-33,37-38,40-42,44,56H,13-15,17,20-24,26-27,48H2,1-12H3/t29-,30-,31+,32-,33-,37?,38-,40?,41-,42-,44+,46-,47-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 948.24 g/mol, XLogP of 4.43, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13,14-heptamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 122579670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).