(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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C49H82N6O15 — CID 59667876

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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 59667876) has the molecular formula C49H82N6O15 and a molecular weight of 995.22 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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 59667876
• Molecular Formula: C49H82N6O15
• Molecular Weight: 995.22 g/mol
• Exact Mass: 994.58
• 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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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)CCc3cn(Cc4ccc([N+](=O)[O-])c(OC)c4)nn3)[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/C49H82N6O15/c1-15-38-49(10,61)42(57)31(6)53(12)24-27(2)22-47(8,60)44(29(4)41(30(5)45(59)68-38)69-39-23-48(9,65-14)43(58)32(7)67-39)70-46-40(56)36(20-28(3)66-46)52(11)19-18-34-26-54(51-50-34)25-33-16-17-35(55(62)63)37(21-33)64-13/h16-17,21,26-32,36,38-44,46,56-58,60-61H,15,18-20,22-25H2,1-14H3/t27-,28-,29+,30-,31-,32+,36+,38-,39+,40-,41+,42-,43+,44-,46+,47-,48-,49-/m1/s1
• InChIKey: AXNVWQOHEQZXOF-ZQEKRSLBSA-N
• XLogP: 3.07
• TPSA: 263.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.22
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 59667876) 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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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)CCc3cn(Cc4ccc([N+](=O)[O-])c(OC)c4)nn3)[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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is AXNVWQOHEQZXOF-ZQEKRSLBSA-N. The full InChI is InChI=1S/C49H82N6O15/c1-15-38-49(10,61)42(57)31(6)53(12)24-27(2)22-47(8,60)44(29(4)41(30(5)45(59)68-38)69-39-23-48(9,65-14)43(58)32(7)67-39)70-46-40(56)36(20-28(3)66-46)52(11)19-18-34-26-54(51-50-34)25-33-16-17-35(55(62)63)37(21-33)64-13/h16-17,21,26-32,36,38-44,46,56-58,60-61H,15,18-20,22-25H2,1-14H3/t27-,28-,29+,30-,31-,32+,36+,38-,39+,40-,41+,42-,43+,44-,46+,47-,48-,49-/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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 995.22 g/mol, XLogP of 3.07, 14 rotatable bonds, 5 hydrogen bond donors, and 20 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,3R,4S,6R)-3-hydroxy-4-[2-[1-[(3-methoxy-4-nitrophenyl)methyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 59667876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).