(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-(1H-pyrazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one

C53H87N7O12 — CID 139312451

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-(1H-pyrazol-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-(1H-pyrazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 139312451) has the molecular formula C53H87N7O12 and a molecular weight of 1014.32 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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1H-pyrazol-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-(1H-pyrazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 139312451
• Molecular Formula: C53H87N7O12
• Molecular Weight: 1014.32 g/mol
• Exact Mass: 1013.64
• 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-(1H-pyrazol-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(-c5cn[nH]c5)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/C53H87N7O12/c1-14-43-53(10,65)47(61)36(6)59(12)30-32(2)26-51(8,64)49(34(4)46(35(5)50(63)70-43)71-45-27-52(9,66-13)48(62)37(7)69-45)72-44-25-41(24-33(3)68-44)58(11)22-20-40-31-60(57-56-40)21-15-23-67-42-18-16-38(17-19-42)39-28-54-55-29-39/h16-19,28-29,31-37,41,43-49,61-62,64-65H,14-15,20-27,30H2,1-13H3,(H,54,55)/t32-,33-,34+,35-,36-,37+,41+,43-,44+,45+,46+,47-,48+,49-,51-,52-,53-/m1/s1
• InChIKey: RXRULIGPHBUOKH-WSDTUVQHSA-N
• XLogP: 4.99
• TPSA: 228.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.32
LogP ≤ 5	4.99
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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1H-pyrazol-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-(1H-pyrazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one (CID 139312451) 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-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-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(-c5cn[nH]c5)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-(1H-pyrazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is RXRULIGPHBUOKH-WSDTUVQHSA-N. The full InChI is InChI=1S/C53H87N7O12/c1-14-43-53(10,65)47(61)36(6)59(12)30-32(2)26-51(8,64)49(34(4)46(35(5)50(63)70-43)71-45-27-52(9,66-13)48(62)37(7)69-45)72-44-25-41(24-33(3)68-44)58(11)22-20-40-31-60(57-56-40)21-15-23-67-42-18-16-38(17-19-42)39-28-54-55-29-39/h16-19,28-29,31-37,41,43-49,61-62,64-65H,14-15,20-27,30H2,1-13H3,(H,54,55)/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-(1H-pyrazol-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-(1H-pyrazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1014.32 g/mol, XLogP of 4.99, 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-3,5,6,8,10,12,14-heptamethyl-11-[(2S,4S,6R)-6-methyl-4-[methyl-[2-[1-[3-[4-(1H-pyrazol-4-yl)phenoxy]propyl]triazol-4-yl]ethyl]amino]oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 139312451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).