(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C57H86IN7O14S — CID 88543713

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 88543713) has the molecular formula C57H86IN7O14S and a molecular weight of 1252.32 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 88543713
• Molecular Formula: C57H86IN7O14S
• Molecular Weight: 1252.32 g/mol
• Exact Mass: 1251.50
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCc4cn([C@H](COCc5ccccc5)COc5ccc(-c6csnn6)cc5)nn4)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C57H86IN7O14S/c1-33-25-55(7,70)51(35(3)48(77-46-26-56(8,72-12)50(68)38(6)76-46)36(4)52(69)79-54(58)57(9,71)49(67)37(5)64(11)27-33)78-53-47(66)45(24-34(2)75-53)63(10)23-22-41-28-65(61-59-41)42(30-73-29-39-16-14-13-15-17-39)31-74-43-20-18-40(19-21-43)44-32-80-62-60-44/h13-21,28,32-38,42,45-51,53-54,66-68,70-71H,22-27,29-31H2,1-12H3/t33-,34-,35+,36-,37-,38+,42-,45+,46+,47-,48+,49-,50+,51-,53+,54+,55-,56-,57+/m1/s1
• InChIKey: DRKJEHIZJOBUOP-STNULYGFSA-N
• XLogP: 5.44
• TPSA: 255.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.32
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 88543713) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)CCc4cn([C@H](COCc5ccccc5)COc5ccc(-c6csnn6)cc5)nn4)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](I)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is DRKJEHIZJOBUOP-STNULYGFSA-N. The full InChI is InChI=1S/C57H86IN7O14S/c1-33-25-55(7,70)51(35(3)48(77-46-26-56(8,72-12)50(68)38(6)76-46)36(4)52(69)79-54(58)57(9,71)49(67)37(5)64(11)27-33)78-53-47(66)45(24-34(2)75-53)63(10)23-22-41-28-65(61-59-41)42(30-73-29-39-16-14-13-15-17-39)31-74-43-20-18-40(19-21-43)44-32-80-62-60-44/h13-21,28,32-38,42,45-51,53-54,66-68,70-71H,22-27,29-31H2,1-12H3/t33-,34-,35+,36-,37-,38+,42-,45+,46+,47-,48+,49-,50+,51-,53+,54+,55-,56-,57+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1252.32 g/mol, XLogP of 5.44, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[2-[1-[(2R)-1-phenylmethoxy-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-yl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 88543713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).