[2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate

C59H69N5O19S2 — CID 166891775

IUPAC[2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)Oc1cc(C(=O)NCCOCCOCCOCCn2cc(CNC(=O)c3ccc(C(=O)CCS(=O)(=O)c4ccc(C)cc4)cc3)nn2)ccc1OC1O[C@H](C)CC[C@H]1O
InChIInChI=1S/C59H69N5O19S2/c1-39-7-18-47(19-8-39)84(69,70)32-23-48(65)43-13-15-44(16-14-43)57(67)61-37-46-38-64(63-62-46)25-27-78-29-31-79-30-28-77-26-24-60-58(68)45-17-22-51(81-59-49(66)20-9-40(2)80-59)53(36-45)83-85(71,72)82-52-33-41(12-21-50(52)73-3)10-11-42-34-54(74-4)56(76-6)55(35-42)75-5/h7-8,10-19,21-22,33-36,38,40,49,59,66H,9,20,23-32,37H2,1-6H3,(H,60,68)(H,61,67)/b11-10-/t40-,49-,59?/m1/s1
InChIKeyPYBFCALWIGECMR-FAMOYDIMSA-N
MW1216.35 g/mol
LogP6.22
Rot. Bonds33

About [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate

[2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate (PubChem CID 166891775) has the molecular formula C59H69N5O19S2 and a molecular weight of 1216.35 g/mol. Its IUPAC name is [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate.

Molecular Properties

Compound Name[2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate
PubChem CID166891775
Molecular FormulaC59H69N5O19S2
Molecular Weight1216.35 g/mol
Exact Mass1215.40
IUPAC Name[2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)Oc1cc(C(=O)NCCOCCOCCOCCn2cc(CNC(=O)c3ccc(C(=O)CCS(=O)(=O)c4ccc(C)cc4)cc3)nn2)ccc1OC1O[C@H](C)CC[C@H]1O
InChIInChI=1S/C59H69N5O19S2/c1-39-7-18-47(19-8-39)84(69,70)32-23-48(65)43-13-15-44(16-14-43)57(67)61-37-46-38-64(63-62-46)25-27-78-29-31-79-30-28-77-26-24-60-58(68)45-17-22-51(81-59-49(66)20-9-40(2)80-59)53(36-45)83-85(71,72)82-52-33-41(12-21-50(52)73-3)10-11-42-34-54(74-4)56(76-6)55(35-42)75-5/h7-8,10-19,21-22,33-36,38,40,49,59,66H,9,20,23-32,37H2,1-6H3,(H,60,68)(H,61,67)/b11-10-/t40-,49-,59?/m1/s1
InChIKeyPYBFCALWIGECMR-FAMOYDIMSA-N
XLogP6.22
TPSA296.02 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.35
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate?
The IUPAC name of [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate (CID 166891775) is [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate.
What is the SMILES notation for [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate?
The canonical SMILES for [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OS(=O)(=O)Oc1cc(C(=O)NCCOCCOCCOCCn2cc(CNC(=O)c3ccc(C(=O)CCS(=O)(=O)c4ccc(C)cc4)cc3)nn2)ccc1OC1O[C@H](C)CC[C@H]1O.
What is the InChIKey of [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate?
The InChIKey is PYBFCALWIGECMR-FAMOYDIMSA-N. The full InChI is InChI=1S/C59H69N5O19S2/c1-39-7-18-47(19-8-39)84(69,70)32-23-48(65)43-13-15-44(16-14-43)57(67)61-37-46-38-64(63-62-46)25-27-78-29-31-79-30-28-77-26-24-60-58(68)45-17-22-51(81-59-49(66)20-9-40(2)80-59)53(36-45)83-85(71,72)82-52-33-41(12-21-50(52)73-3)10-11-42-34-54(74-4)56(76-6)55(35-42)75-5/h7-8,10-19,21-22,33-36,38,40,49,59,66H,9,20,23-32,37H2,1-6H3,(H,60,68)(H,61,67)/b11-10-/t40-,49-,59?/m1/s1.
What are the key properties of [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate?
[2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate has a molecular weight of 1216.35 g/mol, XLogP of 6.22, 33 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-5-[2-[2-[2-[2-[4-[[[4-[3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl] [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] sulfate is sourced from PubChem (CID 166891775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).