(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C53H90N6O13 — CID 143101199

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 143101199) has the molecular formula C53H90N6O13 and a molecular weight of 1019.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 143101199
• Molecular Formula: C53H90N6O13
• Molecular Weight: 1019.33 g/mol
• Exact Mass: 1018.66
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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](C2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCc3cn(CCCCc4ccc([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/C53H90N6O13/c1-15-43-53(10,64)46(61)36(6)57(12)30-32(2)28-51(8,63)47(34(4)44(35(5)49(62)71-43)42-29-52(9,68-14)48(67-13)37(7)70-42)72-50-45(60)41(27-33(3)69-50)56(11)25-18-20-39-31-58(55-54-39)26-17-16-19-38-21-23-40(24-22-38)59(65)66/h21-24,31-37,41-48,50,60-61,63-64H,15-20,25-30H2,1-14H3/t32-,33-,34+,35-,36-,37+,41+,42?,43-,44+,45-,46-,47-,48+,50+,51-,52-,53-/m1/s1
• InChIKey: KGWAWDNNAGAFKE-ADDJNBEMSA-N
• XLogP: 5.35
• TPSA: 233.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.33
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 143101199) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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](C2C[C@@](C)(OC)[C@@H](OC)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCCc3cn(CCCCc4ccc([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,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is KGWAWDNNAGAFKE-ADDJNBEMSA-N. The full InChI is InChI=1S/C53H90N6O13/c1-15-43-53(10,64)46(61)36(6)57(12)30-32(2)28-51(8,63)47(34(4)44(35(5)49(62)71-43)42-29-52(9,68-14)48(67-13)37(7)70-42)72-50-45(60)41(27-33(3)69-50)56(11)25-18-20-39-31-58(55-54-39)26-17-16-19-38-21-23-40(24-22-38)59(65)66/h21-24,31-37,41-48,50,60-61,63-64H,15-20,25-30H2,1-14H3/t32-,33-,34+,35-,36-,37+,41+,42?,43-,44+,45-,46-,47-,48+,50+,51-,52-,53-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1019.33 g/mol, XLogP of 5.35, 17 rotatable bonds, 4 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)-13-[(4R,5S,6S)-4,5-dimethoxy-4,6-dimethyloxan-2-yl]-2-ethyl-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[4-(4-nitrophenyl)butyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 143101199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).