[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate

C40H51N3O12S — CID 169305779

IUPAC[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C40H51N3O12S/c1-7-8-41-36(47)42(38(49)43(37(41)48)19-30(45)21-55-35(46)39-14-27-13-28(15-39)17-40(50,16-27)22-39)18-29(44)20-54-34-25(4)11-32(12-26(34)5)56(51,52)31-9-23(2)33(53-6)24(3)10-31/h7,9-12,27-30,44-45,50H,1,8,13-22H2,2-6H3
InChIKeyLOECDCXUNHXDDF-UHFFFAOYSA-N
MW797.92 g/mol
LogP2.11
Rot. Bonds15

About [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate

[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 169305779) has the molecular formula C40H51N3O12S and a molecular weight of 797.92 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID169305779
Molecular FormulaC40H51N3O12S
Molecular Weight797.92 g/mol
Exact Mass797.32
IUPAC Name[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C40H51N3O12S/c1-7-8-41-36(47)42(38(49)43(37(41)48)19-30(45)21-55-35(46)39-14-27-13-28(15-39)17-40(50,16-27)22-39)18-29(44)20-54-34-25(4)11-32(12-26(34)5)56(51,52)31-9-23(2)33(53-6)24(3)10-31/h7,9-12,27-30,44-45,50H,1,8,13-22H2,2-6H3
InChIKeyLOECDCXUNHXDDF-UHFFFAOYSA-N
XLogP2.11
TPSA205.59 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.92
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate (CID 169305779) is [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate is C=CCn1c(=O)n(CC(O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O.
What is the InChIKey of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is LOECDCXUNHXDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51N3O12S/c1-7-8-41-36(47)42(38(49)43(37(41)48)19-30(45)21-55-35(46)39-14-27-13-28(15-39)17-40(50,16-27)22-39)18-29(44)20-54-34-25(4)11-32(12-26(34)5)56(51,52)31-9-23(2)33(53-6)24(3)10-31/h7,9-12,27-30,44-45,50H,1,8,13-22H2,2-6H3.
What are the key properties of [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate?
[2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 797.92 g/mol, XLogP of 2.11, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 169305779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).