(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-[3-(4-pyridin-3-ylphenoxy)propyl]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

C53H83IN6O13 — CID 89108623

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-[3-(4-pyridin-3-ylphenoxy)propyl]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-[3-(4-pyridin-3-ylphenoxy)propyl]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 89108623) has the molecular formula C53H83IN6O13 and a molecular weight of 1139.18 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-[3-(4-pyridin-3-ylphenoxy)propyl]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-[3-(4-pyridin-3-ylphenoxy)propyl]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: 89108623
• Molecular Formula: C53H83IN6O13
• Molecular Weight: 1139.18 g/mol
• Exact Mass: 1138.51
• 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-[3-(4-pyridin-3-ylphenoxy)propyl]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(CCCOc5ccc(-c6cccnc6)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/C53H83IN6O13/c1-31-26-51(7,65)47(33(3)44(71-42-27-52(8,67-12)46(63)36(6)70-42)34(4)48(64)73-50(54)53(9,66)45(62)35(5)59(11)29-31)72-49-43(61)41(25-32(2)69-49)58(10)23-20-39-30-60(57-56-39)22-14-24-68-40-18-16-37(17-19-40)38-15-13-21-55-28-38/h13,15-19,21,28,30-36,41-47,49-50,61-63,65-66H,14,20,22-27,29H2,1-12H3/t31-,32-,33+,34-,35-,36+,41+,42+,43-,44+,45-,46+,47-,49+,50+,51-,52-,53+/m1/s1
• InChIKey: CCELSUJAUOKBIS-DBZWHVKRSA-N
• XLogP: 4.62
• TPSA: 232.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.18
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-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-[3-(4-pyridin-3-ylphenoxy)propyl]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-[3-(4-pyridin-3-ylphenoxy)propyl]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 89108623) 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-[3-(4-pyridin-3-ylphenoxy)propyl]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-[3-(4-pyridin-3-ylphenoxy)propyl]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-[3-(4-pyridin-3-ylphenoxy)propyl]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(CCCOc5ccc(-c6cccnc6)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-[3-(4-pyridin-3-ylphenoxy)propyl]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 CCELSUJAUOKBIS-DBZWHVKRSA-N. The full InChI is InChI=1S/C53H83IN6O13/c1-31-26-51(7,65)47(33(3)44(71-42-27-52(8,67-12)46(63)36(6)70-42)34(4)48(64)73-50(54)53(9,66)45(62)35(5)59(11)29-31)72-49-43(61)41(25-32(2)69-49)58(10)23-20-39-30-60(57-56-39)22-14-24-68-40-18-16-37(17-19-40)38-15-13-21-55-28-38/h13,15-19,21,28,30-36,41-47,49-50,61-63,65-66H,14,20,22-27,29H2,1-12H3/t31-,32-,33+,34-,35-,36+,41+,42+,43-,44+,45-,46+,47-,49+,50+,51-,52-,53+/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-[3-(4-pyridin-3-ylphenoxy)propyl]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-[3-(4-pyridin-3-ylphenoxy)propyl]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 1139.18 g/mol, XLogP of 4.62, 15 rotatable bonds, 5 hydrogen bond donors, and 19 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-[3-(4-pyridin-3-ylphenoxy)propyl]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 89108623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).