(2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid

C34H31NO12 — CID 162935815

IUPAC(2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
SMILESCNC[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1)C(=O)O
InChIInChI=1S/C34H31NO12/c1-35-16-24(21-13-29(41)32(44)30(42)14-21)33(34(45)46)47-31(43)8-7-18-11-26(38)25(37)10-17(18)5-6-20-12-27(39)28(40)15-23(20)19-3-2-4-22(36)9-19/h2-15,24,33,35-42,44H,16H2,1H3,(H,45,46)/b6-5+,8-7+/t24-,33+/m0/s1
InChIKeyWFUZAJQDKFLIRT-MKUUUYKZSA-N
MW645.62 g/mol
LogP4.18
Rot. Bonds11

About (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid

(2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (PubChem CID 162935815) has the molecular formula C34H31NO12 and a molecular weight of 645.62 g/mol. Its IUPAC name is (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
PubChem CID162935815
Molecular FormulaC34H31NO12
Molecular Weight645.62 g/mol
Exact Mass645.18
IUPAC Name(2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
SMILESCNC[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1)C(=O)O
InChIInChI=1S/C34H31NO12/c1-35-16-24(21-13-29(41)32(44)30(42)14-21)33(34(45)46)47-31(43)8-7-18-11-26(38)25(37)10-17(18)5-6-20-12-27(39)28(40)15-23(20)19-3-2-4-22(36)9-19/h2-15,24,33,35-42,44H,16H2,1H3,(H,45,46)/b6-5+,8-7+/t24-,33+/m0/s1
InChIKeyWFUZAJQDKFLIRT-MKUUUYKZSA-N
XLogP4.18
TPSA237.47 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.62
LogP ≤ 54.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The IUPAC name of (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (CID 162935815) is (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.
What is the SMILES notation for (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The canonical SMILES for (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is CNC[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1)C(=O)O.
What is the InChIKey of (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The InChIKey is WFUZAJQDKFLIRT-MKUUUYKZSA-N. The full InChI is InChI=1S/C34H31NO12/c1-35-16-24(21-13-29(41)32(44)30(42)14-21)33(34(45)46)47-31(43)8-7-18-11-26(38)25(37)10-17(18)5-6-20-12-27(39)28(40)15-23(20)19-3-2-4-22(36)9-19/h2-15,24,33,35-42,44H,16H2,1H3,(H,45,46)/b6-5+,8-7+/t24-,33+/m0/s1.
What are the key properties of (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
(2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid has a molecular weight of 645.62 g/mol, XLogP of 4.18, 11 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]prop-2-enoyl]oxy-4-(methylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is sourced from PubChem (CID 162935815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).