N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide

C43H62F3N5O8 — CID 144710848

About N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide

N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 144710848) has the molecular formula C43H62F3N5O8 and a molecular weight of 833.99 g/mol. Its IUPAC name is N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 144710848
• Molecular Formula: C43H62F3N5O8
• Molecular Weight: 833.99 g/mol
• Exact Mass: 833.46
• IUPAC Name: N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](CC2C[C@H](C)C[C@H](C)O2)C[C@@H](C)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)O[C@@]21C
• InChI: InChI=1S/C43H62F3N5O8/c1-9-35-42(8)38(28(6)36(52)26(4)17-24(2)19-31(37(53)29(7)39(54)58-35)22-33-20-25(3)18-27(5)57-33)51(41(56)59-42)16-11-10-15-50-23-34(48-49-50)30-13-12-14-32(21-30)47-40(55)43(44,45)46/h12-14,21,23-29,31,33,35,37-38,53H,9-11,15-20,22H2,1-8H3,(H,47,55)/t24-,25+,26+,27-,28-,29+,31-,33?,35+,37+,38?,42+/m0/s1
• InChIKey: FOCGQTGOSUKDKM-WSBRTJDLSA-N
• XLogP: 7.61
• TPSA: 162.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.99
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (CID 144710848) is N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](CC2C[C@H](C)C[C@H](C)O2)C[C@@H](C)C[C@@H](C)C(=O)[C@H](C)C2N(CCCCn3cc(-c4cccc(NC(=O)C(F)(F)F)c4)nn3)C(=O)O[C@@]21C.

What is the InChIKey of N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

The InChIKey is FOCGQTGOSUKDKM-WSBRTJDLSA-N. The full InChI is InChI=1S/C43H62F3N5O8/c1-9-35-42(8)38(28(6)36(52)26(4)17-24(2)19-31(37(53)29(7)39(54)58-35)22-33-20-25(3)18-27(5)57-33)51(41(56)59-42)16-11-10-15-50-23-34(48-49-50)30-13-12-14-32(21-30)47-40(55)43(44,45)46/h12-14,21,23-29,31,33,35,37-38,53H,9-11,15-20,22H2,1-8H3,(H,47,55)/t24-,25+,26+,27-,28-,29+,31-,33?,35+,37+,38?,42+/m0/s1.

What are the key properties of N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?

N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 833.99 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-[(1S,2R,5R,6S,7S,9R,11R,13R)-7-[[(4R,6S)-4,6-dimethyloxan-2-yl]methyl]-2-ethyl-6-hydroxy-1,5,9,11,13-pentamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-15-yl]butyl]triazol-4-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 144710848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).