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

C40H43NO12 — CID 162857593

IUPAC(2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
SMILESCCCCC/C(=C\C(=O)O[C@@H](C(=O)O)[C@H](CNCC)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1
InChIInChI=1S/C40H43NO12/c1-3-5-6-8-23(18-37(49)53-39(40(51)52)30(21-41-4-2)26-16-35(47)38(50)36(48)17-26)29-20-34(46)32(44)15-25(29)12-11-24-14-31(43)33(45)19-28(24)22-9-7-10-27(42)13-22/h7,9-20,30,39,41-48,50H,3-6,8,21H2,1-2H3,(H,51,52)/b12-11+,23-18+/t30-,39-/m1/s1
InChIKeyYENREHCYSFAELS-LBEQOJHLSA-N
MW729.78 g/mol
LogP6.52
Rot. Bonds16

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

(2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (PubChem CID 162857593) has the molecular formula C40H43NO12 and a molecular weight of 729.78 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
PubChem CID162857593
Molecular FormulaC40H43NO12
Molecular Weight729.78 g/mol
Exact Mass729.28
IUPAC Name(2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
SMILESCCCCC/C(=C\C(=O)O[C@@H](C(=O)O)[C@H](CNCC)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1
InChIInChI=1S/C40H43NO12/c1-3-5-6-8-23(18-37(49)53-39(40(51)52)30(21-41-4-2)26-16-35(47)38(50)36(48)17-26)29-20-34(46)32(44)15-25(29)12-11-24-14-31(43)33(45)19-28(24)22-9-7-10-27(42)13-22/h7,9-20,30,39,41-48,50H,3-6,8,21H2,1-2H3,(H,51,52)/b12-11+,23-18+/t30-,39-/m1/s1
InChIKeyYENREHCYSFAELS-LBEQOJHLSA-N
XLogP6.52
TPSA237.47 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500729.78
LogP ≤ 56.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxy-5,6-dihydronaphthalen-1-yl]prop-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
CID 162828266
(2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid
CID 162841950
(2R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]oct-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162832899
2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
CID 163093569
2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)-4-(methylamino)butanoic acid
CID 162824456
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid
CID 163101093
(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
2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 163097708
benzene-1,3-diol;decanoic acid
CID 175490572
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
2-[3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 163063052
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The IUPAC name of (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (CID 162857593) is (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.
What is the SMILES notation for (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The canonical SMILES for (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is CCCCC/C(=C\C(=O)O[C@@H](C(=O)O)[C@H](CNCC)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)cc1/C=C/c1cc(O)c(O)cc1-c1cccc(O)c1.
What is the InChIKey of (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The InChIKey is YENREHCYSFAELS-LBEQOJHLSA-N. The full InChI is InChI=1S/C40H43NO12/c1-3-5-6-8-23(18-37(49)53-39(40(51)52)30(21-41-4-2)26-16-35(47)38(50)36(48)17-26)29-20-34(46)32(44)15-25(29)12-11-24-14-31(43)33(45)19-28(24)22-9-7-10-27(42)13-22/h7,9-20,30,39,41-48,50H,3-6,8,21H2,1-2H3,(H,51,52)/b12-11+,23-18+/t30-,39-/m1/s1.
What are the key properties of (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
(2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid has a molecular weight of 729.78 g/mol, XLogP of 6.52, 16 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is sourced from PubChem (CID 162857593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).