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

C46H75N7O11S — CID 140848047

About (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (PubChem CID 140848047) has the molecular formula C46H75N7O11S and a molecular weight of 934.21 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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
• PubChem CID: 140848047
• Molecular Formula: C46H75N7O11S
• Molecular Weight: 934.21 g/mol
• Exact Mass: 933.52
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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]2OC(C)CC(N(C)CCCS(C)(=O)=O)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C46H75N7O11S/c1-12-37-46(8)40(53(44(57)64-46)21-14-13-20-52-27-35(49-50-52)33-17-15-18-34(47)24-33)32(6)48-26-28(2)25-45(7,60-10)41(30(4)38(54)31(5)42(56)62-37)63-43-39(55)36(23-29(3)61-43)51(9)19-16-22-65(11,58)59/h15,17-18,24,27-32,36-37,39-41,43,48,55H,12-14,16,19-23,25-26,47H2,1-11H3/t28-,29?,30+,31-,32-,36?,37-,39?,40-,41-,43+,45-,46-/m1/s1
• InChIKey: WYWCQKSWMNIODH-FLGVIBJFSA-N
• XLogP: 4.09
• TPSA: 226.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.21
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione (CID 140848047) is (1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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]2OC(C)CC(N(C)CCCS(C)(=O)=O)C2O)[C@](C)(OC)C[C@@H](C)CN[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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione?

The InChIKey is WYWCQKSWMNIODH-FLGVIBJFSA-N. The full InChI is InChI=1S/C46H75N7O11S/c1-12-37-46(8)40(53(44(57)64-46)21-14-13-20-52-27-35(49-50-52)33-17-15-18-34(47)24-33)32(6)48-26-28(2)25-45(7,60-10)41(30(4)38(54)31(5)42(56)62-37)63-43-39(55)36(23-29(3)61-43)51(9)19-16-22-65(11,58)59/h15,17-18,24,27-32,36-37,39-41,43,48,55H,12-14,16,19-23,25-26,47H2,1-11H3/t28-,29?,30+,31-,32-,36?,37-,39?,40-,41-,43+,45-,46-/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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione has a molecular weight of 934.21 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 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)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione is sourced from PubChem (CID 140848047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).