(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C51H86N6O15 — CID 163790971

About (2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 163790971) has the molecular formula C51H86N6O15 and a molecular weight of 1023.28 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 163790971
• Molecular Formula: C51H86N6O15
• Molecular Weight: 1023.28 g/mol
• Exact Mass: 1022.62
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(C2C[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)CCCc3cn([C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)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/C51H86N6O15/c1-14-40-51(10,65)44(61)32(6)55(12)25-28(2)23-49(8,64)46(30(4)41(31(5)47(63)71-40)39-24-50(9,68-13)45(62)33(7)70-39)72-48-43(60)37(22-29(3)69-48)54(11)21-15-16-35-26-56(53-52-35)38(27-58)42(59)34-17-19-36(20-18-34)57(66)67/h17-20,26,28-33,37-46,48,58-62,64-65H,14-16,21-25,27H2,1-13H3/t28-,29-,30+,31-,32-,33+,37+,38-,39?,40-,41?,42-,43-,44-,45+,46-,48+,49-,50-,51-/m1/s1
• InChIKey: MWRZILRVZMLPJE-GRDMEHTOSA-N
• XLogP: 2.94
• TPSA: 285.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.28
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	7
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,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 163790971) is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-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,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)C(C2C[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)CCCc3cn([C@H](CO)[C@H](O)c4ccc([N+](=O)[O-])cc4)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,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is MWRZILRVZMLPJE-GRDMEHTOSA-N. The full InChI is InChI=1S/C51H86N6O15/c1-14-40-51(10,65)44(61)32(6)55(12)25-28(2)23-49(8,64)46(30(4)41(31(5)47(63)71-40)39-24-50(9,68-13)45(62)33(7)70-39)72-48-43(60)37(22-29(3)69-48)54(11)21-15-16-35-26-56(53-52-35)38(27-58)42(59)34-17-19-36(20-18-34)57(66)67/h17-20,26,28-33,37-46,48,58-62,64-65H,14-16,21-25,27H2,1-13H3/t28-,29-,30+,31-,32-,33+,37+,38-,39?,40-,41?,42-,43-,44-,45+,46-,48+,49-,50-,51-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1023.28 g/mol, XLogP of 2.94, 15 rotatable bonds, 7 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,14R)-11-[(2S,3R,4S,6R)-4-[3-[1-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]triazol-4-yl]propyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 163790971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).