(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid

C53H70N6O17 — CID 176889520

IUPAC(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid
SMILESCC(=O)Oc1c(C)cc(C(=O)NC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](C[C@@H]3OC(C)(C)O[C@H]3c3cccc(NC(=O)OC(C)(C)C)c3)(C(=O)O)C[C@H](OC(C)=O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc1C
InChIInChI=1S/C53H70N6O17/c1-28-20-36(21-29(2)44(28)71-32(5)62)48(65)54-25-41(70-31(4)61)46(72-33(6)63)47-43(56-42(64)27-59-26-38(57-58-59)34-16-13-12-14-17-34)39(69-30(3)60)23-53(75-47,49(66)67)24-40-45(74-52(10,11)73-40)35-18-15-19-37(22-35)55-50(68)76-51(7,8)9/h15,18-22,26,34,39-41,43,45-47H,12-14,16-17,23-25,27H2,1-11H3,(H,54,65)(H,55,68)(H,56,64)(H,66,67)/t39-,40-,41+,43+,45-,46+,47+,53-/m0/s1
InChIKeyXHLDZGXYMANZPY-PXYZNWOUSA-N
MW1063.17 g/mol
LogP5.82
Rot. Bonds18

About (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid (PubChem CID 176889520) has the molecular formula C53H70N6O17 and a molecular weight of 1063.17 g/mol. Its IUPAC name is (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid
PubChem CID176889520
Molecular FormulaC53H70N6O17
Molecular Weight1063.17 g/mol
Exact Mass1062.48
IUPAC Name(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid
SMILESCC(=O)Oc1c(C)cc(C(=O)NC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](C[C@@H]3OC(C)(C)O[C@H]3c3cccc(NC(=O)OC(C)(C)C)c3)(C(=O)O)C[C@H](OC(C)=O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc1C
InChIInChI=1S/C53H70N6O17/c1-28-20-36(21-29(2)44(28)71-32(5)62)48(65)54-25-41(70-31(4)61)46(72-33(6)63)47-43(56-42(64)27-59-26-38(57-58-59)34-16-13-12-14-17-34)39(69-30(3)60)23-53(75-47,49(66)67)24-40-45(74-52(10,11)73-40)35-18-15-19-37(22-35)55-50(68)76-51(7,8)9/h15,18-22,26,34,39-41,43,45-47H,12-14,16-17,23-25,27H2,1-11H3,(H,54,65)(H,55,68)(H,56,64)(H,66,67)/t39-,40-,41+,43+,45-,46+,47+,53-/m0/s1
InChIKeyXHLDZGXYMANZPY-PXYZNWOUSA-N
XLogP5.82
TPSA297.43 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.17
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid (CID 176889520) is (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid is CC(=O)Oc1c(C)cc(C(=O)NC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](C[C@@H]3OC(C)(C)O[C@H]3c3cccc(NC(=O)OC(C)(C)C)c3)(C(=O)O)C[C@H](OC(C)=O)[C@H]2NC(=O)Cn2cc(C3CCCCC3)nn2)cc1C.
What is the InChIKey of (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid?
The InChIKey is XHLDZGXYMANZPY-PXYZNWOUSA-N. The full InChI is InChI=1S/C53H70N6O17/c1-28-20-36(21-29(2)44(28)71-32(5)62)48(65)54-25-41(70-31(4)61)46(72-33(6)63)47-43(56-42(64)27-59-26-38(57-58-59)34-16-13-12-14-17-34)39(69-30(3)60)23-53(75-47,49(66)67)24-40-45(74-52(10,11)73-40)35-18-15-19-37(22-35)55-50(68)76-51(7,8)9/h15,18-22,26,34,39-41,43,45-47H,12-14,16-17,23-25,27H2,1-11H3,(H,54,65)(H,55,68)(H,56,64)(H,66,67)/t39-,40-,41+,43+,45-,46+,47+,53-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid has a molecular weight of 1063.17 g/mol, XLogP of 5.82, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-4-acetyloxy-5-[[2-(4-cyclohexyltriazol-1-yl)acetyl]amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[(4-acetyloxy-3,5-dimethylbenzoyl)amino]propyl]-2-[[(4S,5S)-2,2-dimethyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,3-dioxolan-4-yl]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 176889520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).