N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

C94H88F15N11O22 — CID 161459240

About N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 161459240) has the molecular formula C94H88F15N11O22 and a molecular weight of 2008.76 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
• PubChem CID: 161459240
• Molecular Formula: C94H88F15N11O22
• Molecular Weight: 2008.76 g/mol
• Exact Mass: 2007.59
• IUPAC Name: N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
• SMILES: C[C@H]1OC(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.C[C@H]1OC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.C[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
• InChI: InChI=1S/C32H31F5N4O7.C31H29F5N4O7.C31H28F5N3O8/c1-14-28(43)18(13-17-21(33)23(35)25(37)24(36)22(17)34)39-29(44)26(40-30(45)27-20(42)10-7-11-38-27)15(2)48-32(47)19(41(3)31(14)46)12-16-8-5-4-6-9-16;1-13-27(42)17(12-16-20(32)22(34)24(36)23(35)21(16)33)38-29(44)25(40-30(45)26-19(41)9-6-10-37-26)14(2)47-31(46)18(39-28(13)43)11-15-7-4-3-5-8-15;1-13-27(41)17(12-16-20(32)22(34)24(36)23(35)21(16)33)38-28(42)25(39-29(43)26-18(40)9-6-10-37-26)14(2)46-31(45)19(47-30(13)44)11-15-7-4-3-5-8-15/h4-11,14-15,18-19,26,28,42-43H,12-13H2,1-3H3,(H,39,44)(H,40,45);3-10,13-14,17-18,25,27,41-42H,11-12H2,1-2H3,(H,38,44)(H,39,43)(H,40,45);3-10,13-14,17,19,25,27,40-41H,11-12H2,1-2H3,(H,38,42)(H,39,43)/t14-,15-,18+,19?,26+,28+;13-,14-,17+,18?,25+,27+;13-,14-,17+,19?,25+,27+/m111/s1
• InChIKey: WBOQKSKEYMPPGG-IAOAVEIUSA-N
• XLogP: 6.70
• TPSA: 489.26 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2008.76
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?

The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 161459240) is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?

The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is C[C@H]1OC(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.C[C@H]1OC(=O)C(Cc2ccccc2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.C[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.

What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?

The InChIKey is WBOQKSKEYMPPGG-IAOAVEIUSA-N. The full InChI is InChI=1S/C32H31F5N4O7.C31H29F5N4O7.C31H28F5N3O8/c1-14-28(43)18(13-17-21(33)23(35)25(37)24(36)22(17)34)39-29(44)26(40-30(45)27-20(42)10-7-11-38-27)15(2)48-32(47)19(41(3)31(14)46)12-16-8-5-4-6-9-16;1-13-27(42)17(12-16-20(32)22(34)24(36)23(35)21(16)33)38-29(44)25(40-30(45)26-19(41)9-6-10-37-26)14(2)47-31(46)18(39-28(13)43)11-15-7-4-3-5-8-15;1-13-27(41)17(12-16-20(32)22(34)24(36)23(35)21(16)33)38-28(42)25(39-29(43)26-18(40)9-6-10-37-26)14(2)46-31(45)19(47-30(13)44)11-15-7-4-3-5-8-15/h4-11,14-15,18-19,26,28,42-43H,12-13H2,1-3H3,(H,39,44)(H,40,45);3-10,13-14,17-18,25,27,41-42H,11-12H2,1-2H3,(H,38,44)(H,39,43)(H,40,45);3-10,13-14,17,19,25,27,40-41H,11-12H2,1-2H3,(H,38,42)(H,39,43)/t14-,15-,18+,19?,26+,28+;13-,14-,17+,18?,25+,27+;13-,14-,17+,19?,25+,27+/m111/s1.

What are the key properties of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?

N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 2008.76 g/mol, XLogP of 6.70, 18 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide;N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 161459240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).