(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one

C47H69N3O9 — CID 118715453

IUPAC(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCCCCCCc1cn(CC[C@H](C[C@H](O)C[C@@H]2CC=CC(=O)O2)OC)nn1
InChIInChI=1S/C47H69N3O9/c1-53-40(33-39(51)34-41-21-19-22-46(52)59-41)27-28-50-35-38(48-49-50)20-17-15-13-11-9-7-6-8-10-12-14-16-18-29-58-43-30-36(25-26-42(43)54-2)23-24-37-31-44(55-3)47(57-5)45(32-37)56-4/h19,22-26,30-32,35,39-41,51H,6-18,20-21,27-29,33-34H2,1-5H3/b24-23-/t39-,40+,41-/m0/s1
InChIKeyMHKIOCQIKNSHOT-WPAXDFGFSA-N
MW820.08 g/mol
LogP9.59
Rot. Bonds31

About (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one

(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one (PubChem CID 118715453) has the molecular formula C47H69N3O9 and a molecular weight of 820.08 g/mol. Its IUPAC name is (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
PubChem CID118715453
Molecular FormulaC47H69N3O9
Molecular Weight820.08 g/mol
Exact Mass819.50
IUPAC Name(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCCCCCCc1cn(CC[C@H](C[C@H](O)C[C@@H]2CC=CC(=O)O2)OC)nn1
InChIInChI=1S/C47H69N3O9/c1-53-40(33-39(51)34-41-21-19-22-46(52)59-41)27-28-50-35-38(48-49-50)20-17-15-13-11-9-7-6-8-10-12-14-16-18-29-58-43-30-36(25-26-42(43)54-2)23-24-37-31-44(55-3)47(57-5)45(32-37)56-4/h19,22-26,30-32,35,39-41,51H,6-18,20-21,27-29,33-34H2,1-5H3/b24-23-/t39-,40+,41-/m0/s1
InChIKeyMHKIOCQIKNSHOT-WPAXDFGFSA-N
XLogP9.59
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.08
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one (CID 118715453) is (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCCCCCCCCCCCCCCc1cn(CC[C@H](C[C@H](O)C[C@@H]2CC=CC(=O)O2)OC)nn1.
What is the InChIKey of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
The InChIKey is MHKIOCQIKNSHOT-WPAXDFGFSA-N. The full InChI is InChI=1S/C47H69N3O9/c1-53-40(33-39(51)34-41-21-19-22-46(52)59-41)27-28-50-35-38(48-49-50)20-17-15-13-11-9-7-6-8-10-12-14-16-18-29-58-43-30-36(25-26-42(43)54-2)23-24-37-31-44(55-3)47(57-5)45(32-37)56-4/h19,22-26,30-32,35,39-41,51H,6-18,20-21,27-29,33-34H2,1-5H3/b24-23-/t39-,40+,41-/m0/s1.
What are the key properties of (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one?
(2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one has a molecular weight of 820.08 g/mol, XLogP of 9.59, 31 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4R)-2-hydroxy-4-methoxy-6-[4-[15-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]pentadecyl]triazol-1-yl]hexyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 118715453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).