(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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one

C53H86N6O13 — CID 139311368

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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 139311368) has the molecular formula C53H86N6O13 and a molecular weight of 1015.30 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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 139311368
• Molecular Formula: C53H86N6O13
• Molecular Weight: 1015.30 g/mol
• Exact Mass: 1014.63
• 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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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]2C[C@@H](N(C)CCc3cn(CCCOc4ccc(-c5cnoc5)cc4)nn3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C53H86N6O13/c1-14-43-53(10,64)47(60)36(6)58(12)29-32(2)26-51(8,63)49(34(4)46(35(5)50(62)70-43)71-45-27-52(9,65-13)48(61)37(7)69-45)72-44-25-41(24-33(3)68-44)57(11)22-20-40-30-59(56-55-40)21-15-23-66-42-18-16-38(17-19-42)39-28-54-67-31-39/h16-19,28,30-37,41,43-49,60-61,63-64H,14-15,20-27,29H2,1-13H3/t32-,33-,34+,35-,36-,37+,41+,43-,44+,45+,46+,47-,48+,49-,51-,52-,53-/m1/s1
• InChIKey: WFQASRKHUXAROC-WSDTUVQHSA-N
• XLogP: 5.26
• TPSA: 225.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.30
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (CID 139311368) 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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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]2C[C@@H](N(C)CCc3cn(CCCOc4ccc(-c5cnoc5)cc4)nn3)C[C@@H](C)O2)[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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is WFQASRKHUXAROC-WSDTUVQHSA-N. The full InChI is InChI=1S/C53H86N6O13/c1-14-43-53(10,64)47(60)36(6)58(12)29-32(2)26-51(8,63)49(34(4)46(35(5)50(62)70-43)71-45-27-52(9,65-13)48(61)37(7)69-45)72-44-25-41(24-33(3)68-44)57(11)22-20-40-30-59(56-55-40)21-15-23-66-42-18-16-38(17-19-42)39-28-54-67-31-39/h16-19,28,30-37,41,43-49,60-61,63-64H,14-15,20-27,29H2,1-13H3/t32-,33-,34+,35-,36-,37+,41+,43-,44+,45+,46+,47-,48+,49-,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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1015.30 g/mol, XLogP of 5.26, 16 rotatable bonds, 4 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)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1,2-oxazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 139311368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).