(2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C54H88FIN8O12 — CID 89371745

About (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89371745) has the molecular formula C54H88FIN8O12 and a molecular weight of 1187.24 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 89371745
• Molecular Formula: C54H88FIN8O12
• Molecular Weight: 1187.24 g/mol
• Exact Mass: 1186.56
• IUPAC Name: (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CCCC(O[C@@]1(C)CC[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C1)c1cn(-c2ccc([C@@H](OC)[C@@H](CF)n3cc(CCN(C)[C@H]4C[C@@H](C)O[C@@H](O)C4)nn3)cc2)nn1
• InChI: InChI=1S/C54H88FIN8O12/c1-14-15-44(41-31-63(60-58-41)39-18-16-37(17-19-39)47(70-12)42(28-55)64-30-38(57-59-64)21-23-61(10)40-24-33(3)72-45(65)25-40)76-52(7)22-20-43(74-46-27-53(8,71-13)49(67)36(6)73-46)34(4)50(68)75-51(56)54(9,69)48(66)35(5)62(11)29-32(2)26-52/h16-19,30-36,40,42-49,51,65-67,69H,14-15,20-29H2,1-13H3/t32-,33-,34-,35-,36+,40+,42-,43+,44?,45-,46+,47-,48-,49+,51+,52+,53-,54+/m1/s1
• InChIKey: GKUNGTSFWAQNSW-KTXKOJBGSA-N
• XLogP: 6.21
• TPSA: 230.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.24
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89371745) is (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CCCC(O[C@@]1(C)CC[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](I)[C@@](C)(O)[C@H](O)[C@@H](C)N(C)C[C@H](C)C1)c1cn(-c2ccc([C@@H](OC)[C@@H](CF)n3cc(CCN(C)[C@H]4C[C@@H](C)O[C@@H](O)C4)nn3)cc2)nn1.

What is the InChIKey of (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is GKUNGTSFWAQNSW-KTXKOJBGSA-N. The full InChI is InChI=1S/C54H88FIN8O12/c1-14-15-44(41-31-63(60-58-41)39-18-16-37(17-19-39)47(70-12)42(28-55)64-30-38(57-59-64)21-23-61(10)40-24-33(3)72-45(65)25-40)76-52(7)22-20-43(74-46-27-53(8,71-13)49(67)36(6)73-46)34(4)50(68)75-51(56)54(9,69)48(66)35(5)62(11)29-32(2)26-52/h16-19,30-36,40,42-49,51,65-67,69H,14-15,20-29H2,1-13H3/t32-,33-,34-,35-,36+,40+,42-,43+,44?,45-,46+,47-,48-,49+,51+,52+,53-,54+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1187.24 g/mol, XLogP of 6.21, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10S,13S,14R)-10-[1-[1-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-2-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]triazol-4-yl]butoxy]-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89371745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).