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

C53H89N5O13 — CID 59435774

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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 59435774) has the molecular formula C53H89N5O13 and a molecular weight of 1004.32 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 59435774
• Molecular Formula: C53H89N5O13
• Molecular Weight: 1004.32 g/mol
• Exact Mass: 1003.65
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(C)=O)nn4)cc3)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C53H89N5O13/c1-15-42-53(11,65)46(61)36(7)56(12)28-31(2)26-51(9,64)48(34(5)45(35(6)49(63)69-42)70-43-27-52(10,66-14)47(62)37(8)68-43)71-50-44(60)41(25-33(4)67-50)57(13)29-38-20-22-39(23-21-38)40-30-58(55-54-40)24-18-16-17-19-32(3)59/h20-23,30-31,33-37,41-48,50,60-62,64-65H,15-19,24-29H2,1-14H3/t31-,33-,34+,35-,36-,37+,41+,42-,43+,44+,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1
• InChIKey: LYDSTIBFZPSWDX-OGYNKDJESA-N
• XLogP: 4.88
• TPSA: 227.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.32
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 59435774) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(C)=O)nn4)cc3)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is LYDSTIBFZPSWDX-OGYNKDJESA-N. The full InChI is InChI=1S/C53H89N5O13/c1-15-42-53(11,65)46(61)36(7)56(12)28-31(2)26-51(9,64)48(34(5)45(35(6)49(63)69-42)70-43-27-52(10,66-14)47(62)37(8)68-43)71-50-44(60)41(25-33(4)67-50)57(13)29-38-20-22-39(23-21-38)40-30-58(55-54-40)24-18-16-17-19-32(3)59/h20-23,30-31,33-37,41-48,50,60-62,64-65H,15-19,24-29H2,1-14H3/t31-,33-,34+,35-,36-,37+,41+,42-,43+,44+,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1.

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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1004.32 g/mol, XLogP of 4.88, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-[1-(6-oxoheptyl)triazol-4-yl]phenyl]methyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 59435774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).