[2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate

C26H33N3O14S2 — CID 164804809

IUPAC[2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)CCSSCCC(=O)OC)c(=O)n(CC(O)COC(=O)c2cc(O)c(O)c(O)c2)c1=O
InChIInChI=1S/C26H33N3O14S2/c1-3-6-27-24(38)28(11-16(30)13-42-21(35)5-8-45-44-7-4-20(34)41-2)26(40)29(25(27)39)12-17(31)14-43-23(37)15-9-18(32)22(36)19(33)10-15/h3,9-10,16-17,30-33,36H,1,4-8,11-14H2,2H3
InChIKeySOGFRLPWHDBWCV-UHFFFAOYSA-N
MW675.69 g/mol
LogP-1.07
Rot. Bonds18

About [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate

[2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate (PubChem CID 164804809) has the molecular formula C26H33N3O14S2 and a molecular weight of 675.69 g/mol. Its IUPAC name is [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate
PubChem CID164804809
Molecular FormulaC26H33N3O14S2
Molecular Weight675.69 g/mol
Exact Mass675.14
IUPAC Name[2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate
SMILESC=CCn1c(=O)n(CC(O)COC(=O)CCSSCCC(=O)OC)c(=O)n(CC(O)COC(=O)c2cc(O)c(O)c(O)c2)c1=O
InChIInChI=1S/C26H33N3O14S2/c1-3-6-27-24(38)28(11-16(30)13-42-21(35)5-8-45-44-7-4-20(34)41-2)26(40)29(25(27)39)12-17(31)14-43-23(37)15-9-18(32)22(36)19(33)10-15/h3,9-10,16-17,30-33,36H,1,4-8,11-14H2,2H3
InChIKeySOGFRLPWHDBWCV-UHFFFAOYSA-N
XLogP-1.07
TPSA246.05 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.69
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate (CID 164804809) is [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate is C=CCn1c(=O)n(CC(O)COC(=O)CCSSCCC(=O)OC)c(=O)n(CC(O)COC(=O)c2cc(O)c(O)c(O)c2)c1=O.
What is the InChIKey of [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate?
The InChIKey is SOGFRLPWHDBWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O14S2/c1-3-6-27-24(38)28(11-16(30)13-42-21(35)5-8-45-44-7-4-20(34)41-2)26(40)29(25(27)39)12-17(31)14-43-23(37)15-9-18(32)22(36)19(33)10-15/h3,9-10,16-17,30-33,36H,1,4-8,11-14H2,2H3.
What are the key properties of [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate?
[2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate has a molecular weight of 675.69 g/mol, XLogP of -1.07, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-[2-hydroxy-3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoyloxy]propyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]propyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 164804809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).