(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C51H83IN8O14 — CID 89108582

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89108582) has the molecular formula C51H83IN8O14 and a molecular weight of 1159.17 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 89108582
• Molecular Formula: C51H83IN8O14
• Molecular Weight: 1159.17 g/mol
• Exact Mass: 1158.51
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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(CCCOc5ccc(-n6cc(CO)nn6)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/C51H83IN8O14/c1-29-23-49(7,66)45(31(3)42(72-40-24-50(8,68-12)44(64)34(6)71-40)32(4)46(65)74-48(52)51(9,67)43(63)33(5)58(11)25-29)73-47-41(62)39(22-30(2)70-47)57(10)20-18-35-26-59(55-53-35)19-13-21-69-38-16-14-37(15-17-38)60-27-36(28-61)54-56-60/h14-17,26-27,29-34,39-45,47-48,61-64,66-67H,13,18-25,28H2,1-12H3/t29-,30-,31+,32-,33-,34+,39+,40+,41-,42+,43-,44+,45-,47+,48+,49-,50-,51+/m1/s1
• InChIKey: MOQABTUUHIRLJO-BCNIKJHPSA-N
• XLogP: 2.63
• TPSA: 270.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.17
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89108582) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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(CCCOc5ccc(-n6cc(CO)nn6)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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is MOQABTUUHIRLJO-BCNIKJHPSA-N. The full InChI is InChI=1S/C51H83IN8O14/c1-29-23-49(7,66)45(31(3)42(72-40-24-50(8,68-12)44(64)34(6)71-40)32(4)46(65)74-48(52)51(9,67)43(63)33(5)58(11)25-29)73-47-41(62)39(22-30(2)70-47)57(10)20-18-35-26-59(55-53-35)19-13-21-69-38-16-14-37(15-17-38)60-27-36(28-61)54-56-60/h14-17,26-27,29-34,39-45,47-48,61-64,66-67H,13,18-25,28H2,1-12H3/t29-,30-,31+,32-,33-,34+,39+,40+,41-,42+,43-,44+,45-,47+,48+,49-,50-,51+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1159.17 g/mol, XLogP of 2.63, 16 rotatable bonds, 6 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-11-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[3-[4-[4-(hydroxymethyl)triazol-1-yl]phenoxy]propyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2-iodo-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89108582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).