(2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid

C36H33NO11 — CID 163071143

IUPAC(2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid
SMILESCNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)cc1-c1cccc(O)c1)CC2)C(=O)O
InChIInChI=1S/C36H33NO11/c1-37-17-27(21-6-9-28(39)29(40)13-21)35(36(46)47)48-33(44)10-7-20-14-32(43)34(45)23-8-5-19(12-24(20)23)26-16-31(42)30(41)15-25(26)18-3-2-4-22(38)11-18/h2-4,6-7,9-16,27,35,37-43,45H,5,8,17H2,1H3,(H,46,47)/b10-7+/t27-,35+/m0/s1
InChIKeyDXSPISSWYHKBGE-LGKAEIEISA-N
MW655.66 g/mol
LogP4.79
Rot. Bonds10

About (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid

(2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid (PubChem CID 163071143) has the molecular formula C36H33NO11 and a molecular weight of 655.66 g/mol. Its IUPAC name is (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid
PubChem CID163071143
Molecular FormulaC36H33NO11
Molecular Weight655.66 g/mol
Exact Mass655.21
IUPAC Name(2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid
SMILESCNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)cc1-c1cccc(O)c1)CC2)C(=O)O
InChIInChI=1S/C36H33NO11/c1-37-17-27(21-6-9-28(39)29(40)13-21)35(36(46)47)48-33(44)10-7-20-14-32(43)34(45)23-8-5-19(12-24(20)23)26-16-31(42)30(41)15-25(26)18-3-2-4-22(38)11-18/h2-4,6-7,9-16,27,35,37-43,45H,5,8,17H2,1H3,(H,46,47)/b10-7+/t27-,35+/m0/s1
InChIKeyDXSPISSWYHKBGE-LGKAEIEISA-N
XLogP4.79
TPSA217.24 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 54.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
The IUPAC name of (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid (CID 163071143) is (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid.
What is the SMILES notation for (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
The canonical SMILES for (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid is CNC[C@@H](c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)cc1-c1cccc(O)c1)CC2)C(=O)O.
What is the InChIKey of (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
The InChIKey is DXSPISSWYHKBGE-LGKAEIEISA-N. The full InChI is InChI=1S/C36H33NO11/c1-37-17-27(21-6-9-28(39)29(40)13-21)35(36(46)47)48-33(44)10-7-20-14-32(43)34(45)23-8-5-19(12-24(20)23)26-16-31(42)30(41)15-25(26)18-3-2-4-22(38)11-18/h2-4,6-7,9-16,27,35,37-43,45H,5,8,17H2,1H3,(H,46,47)/b10-7+/t27-,35+/m0/s1.
What are the key properties of (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid?
(2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid has a molecular weight of 655.66 g/mol, XLogP of 4.79, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid is sourced from PubChem (CID 163071143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).