(2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one

C52H88N6O15 — CID 88981568

About (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one

(2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one (PubChem CID 88981568) has the molecular formula C52H88N6O15 and a molecular weight of 1037.30 g/mol. Its IUPAC name is (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one.

Molecular Properties

• Compound Name: (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one
• PubChem CID: 88981568
• Molecular Formula: C52H88N6O15
• Molecular Weight: 1037.30 g/mol
• Exact Mass: 1036.63
• IUPAC Name: (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-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([C@@H](Cc4ccc([N+](=O)[O-])cc4)OC)nn3)[C@H]2O)[C@](C)(O)CC[C@@H](C)CN(C)[C@H](C)[C@@H](O)C[C@]1(C)O
• InChI: InChI=1S/C52H88N6O15/c1-15-41-51(9,64)26-40(59)34(6)56(12)28-30(2)20-22-50(8,63)47(32(4)45(33(5)48(62)71-41)72-43-27-52(10,68-14)46(61)35(7)70-43)73-49-44(60)39(24-31(3)69-49)55(11)23-21-37-29-57(54-53-37)42(67-13)25-36-16-18-38(19-17-36)58(65)66/h16-19,29-35,39-47,49,59-61,63-64H,15,20-28H2,1-14H3/t30-,31-,32+,33-,34-,35+,39+,40+,41-,42-,43+,44-,45+,46+,47-,49+,50-,51+,52-/m1/s1
• InChIKey: ZBKYFLFMKWKMJZ-NINGQZLNSA-N
• XLogP: 4.18
• TPSA: 263.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.30
LogP ≤ 5	4.18
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,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one?

The IUPAC name of (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one (CID 88981568) is (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one.

What is the SMILES notation for (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one?

The canonical SMILES for (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-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([C@@H](Cc4ccc([N+](=O)[O-])cc4)OC)nn3)[C@H]2O)[C@](C)(O)CC[C@@H](C)CN(C)[C@H](C)[C@@H](O)C[C@]1(C)O.

What is the InChIKey of (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one?

The InChIKey is ZBKYFLFMKWKMJZ-NINGQZLNSA-N. The full InChI is InChI=1S/C52H88N6O15/c1-15-41-51(9,64)26-40(59)34(6)56(12)28-30(2)20-22-50(8,63)47(32(4)45(33(5)48(62)71-41)72-43-27-52(10,68-14)46(61)35(7)70-43)73-49-44(60)39(24-31(3)69-49)55(11)23-21-37-29-57(54-53-37)42(67-13)25-36-16-18-38(19-17-36)58(65)66/h16-19,29-35,39-47,49,59-61,63-64H,15,20-28H2,1-14H3/t30-,31-,32+,33-,34-,35+,39+,40+,41-,42-,43+,44-,45+,46+,47-,49+,50-,51+,52-/m1/s1.

What are the key properties of (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one?

(2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one has a molecular weight of 1037.30 g/mol, XLogP of 4.18, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5S,6R,9R,12R,13R,14S,15S,16R)-2-ethyl-3,5,12-trihydroxy-15-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-[(2S,3R,4S,6R)-3-hydroxy-4-[2-[1-[(1R)-1-methoxy-2-(4-nitrophenyl)ethyl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,6,7,9,12,14,16-heptamethyl-1-oxa-7-azacycloheptadecan-17-one is sourced from PubChem (CID 88981568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).