(2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one

C51H82F3IN6O12 — CID 89372201

About (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one

(2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one (PubChem CID 89372201) has the molecular formula C51H82F3IN6O12 and a molecular weight of 1155.14 g/mol. Its IUPAC name is (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one.

Molecular Properties

• Compound Name: (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one
• PubChem CID: 89372201
• Molecular Formula: C51H82F3IN6O12
• Molecular Weight: 1155.14 g/mol
• Exact Mass: 1154.50
• IUPAC Name: (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one
• SMILES: CO[C@H](c1ccc(N2CCC(F)(F)C2)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C2)nn1
• InChI: InChI=1S/C51H82F3IN6O12/c1-29-23-48(6,65)44(31(3)41(71-40-24-49(7,68-12)43(62)33(5)70-40)32(4)45(63)73-46(55)50(8,66)47(64)59(10)26-29)72-39-22-37(21-30(2)69-39)58(9)19-17-35-27-61(57-56-35)38(25-52)42(67-11)34-13-15-36(16-14-34)60-20-18-51(53,54)28-60/h13-16,27,29-33,37-44,46-47,62,64-66H,17-26,28H2,1-12H3/t29-,30-,31+,32-,33+,37+,38-,39+,40+,41+,42-,43+,44-,46+,47+,48-,49-,50-/m1/s1
• InChIKey: GZCOODRHSLEFMI-UPSQPNHDSA-N
• XLogP: 5.43
• TPSA: 203.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.14
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one?

The IUPAC name of (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one (CID 89372201) is (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one.

What is the SMILES notation for (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one?

The canonical SMILES for (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one is CO[C@H](c1ccc(N2CCC(F)(F)C2)cc1)[C@@H](CF)n1cc(CCN(C)[C@@H]2C[C@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)N(C)C[C@H](C)C[C@@]3(C)O)O[C@H](C)C2)nn1.

What is the InChIKey of (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one?

The InChIKey is GZCOODRHSLEFMI-UPSQPNHDSA-N. The full InChI is InChI=1S/C51H82F3IN6O12/c1-29-23-48(6,65)44(31(3)41(71-40-24-49(7,68-12)43(62)33(5)70-40)32(4)45(63)73-46(55)50(8,66)47(64)59(10)26-29)72-39-22-37(21-30(2)69-39)58(9)19-17-35-27-61(57-56-35)38(25-52)42(67-11)34-13-15-36(16-14-34)60-20-18-51(53,54)28-60/h13-16,27,29-33,37-44,46-47,62,64-66H,17-26,28H2,1-12H3/t29-,30-,31+,32-,33+,37+,38-,39+,40+,41+,42-,43+,44-,46+,47+,48-,49-,50-/m1/s1.

What are the key properties of (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one?

(2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one has a molecular weight of 1155.14 g/mol, XLogP of 5.43, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,7R,9R,10R,11S,12S,13R)-10-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,9-trihydroxy-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,7,9,11,13-hexamethyl-1-oxa-5-azacyclotetradecan-14-one is sourced from PubChem (CID 89372201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).