(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid

C40H41NO13 — CID 163038901

IUPAC(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid
SMILESCCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@]4(C=C[C@@H](CO4)[C@@]3(O)NC)C[C@]2(O)C(=O)O)c1
InChIInChI=1S/C40H41NO13/c1-3-23-5-4-6-26(17-23)18-28-35(53-33(46)13-9-24-7-11-29(42)31(44)19-24)39(54-34(47)14-10-25-8-12-30(43)32(45)20-25)37(22-38(28,50)36(48)49)16-15-27(21-52-37)40(39,51)41-2/h4-17,19-20,27-28,35,41-45,50-51H,3,18,21-22H2,1-2H3,(H,48,49)/b13-9+,14-10+/t27-,28+,35+,37+,38+,39+,40-/m0/s1
InChIKeyPLQCFBHLSIMZCK-RGCUYXDSSA-N
MW743.76 g/mol
LogP2.93
Rot. Bonds11

About (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid

(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid (PubChem CID 163038901) has the molecular formula C40H41NO13 and a molecular weight of 743.76 g/mol. Its IUPAC name is (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid
PubChem CID163038901
Molecular FormulaC40H41NO13
Molecular Weight743.76 g/mol
Exact Mass743.26
IUPAC Name(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid
SMILESCCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@]4(C=C[C@@H](CO4)[C@@]3(O)NC)C[C@]2(O)C(=O)O)c1
InChIInChI=1S/C40H41NO13/c1-3-23-5-4-6-26(17-23)18-28-35(53-33(46)13-9-24-7-11-29(42)31(44)19-24)39(54-34(47)14-10-25-8-12-30(43)32(45)20-25)37(22-38(28,50)36(48)49)16-15-27(21-52-37)40(39,51)41-2/h4-17,19-20,27-28,35,41-45,50-51H,3,18,21-22H2,1-2H3,(H,48,49)/b13-9+,14-10+/t27-,28+,35+,37+,38+,39+,40-/m0/s1
InChIKeyPLQCFBHLSIMZCK-RGCUYXDSSA-N
XLogP2.93
TPSA232.54 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.76
LogP ≤ 52.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-[(3-ethylphenyl)methyl]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162906321
4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-4,7-dihydroxy-4-(methylamino)-2,3,5,6,8,8a-hexahydrochromene-7-carboxylic acid
CID 162829847
4a,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-6-[(3-ethylphenyl)methyl]-7-hydroxy-4-(methylamino)-3,4,5,6,8,8a-hexahydro-2H-chromene-7-carboxylic acid
CID 163100522
2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[hydroxy(methylamino)methyl]cyclohexane-1-carboxylic acid
CID 163102410
(1R,2R,3R,4S,5R)-2-benzyl-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162891822
2-benzyl-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162891820
[(3S,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxyoxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6476076
[(3R,4S,5S,6R)-4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175511269
methyl (1R,2S,3S,4R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylate
CID 163097613
(1R,3R,4R,5R)-3,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-(methylaminomethyl)cyclohexane-1-carboxylic acid
CID 162921632
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
trans-(3R,5R)-4-(2-carboxyacetyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
CID 102108312

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid (CID 163038901) is (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid is CCc1cccc(C[C@@H]2[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@]3(OC(=O)/C=C/c4ccc(O)c(O)c4)[C@@]4(C=C[C@@H](CO4)[C@@]3(O)NC)C[C@]2(O)C(=O)O)c1.
What is the InChIKey of (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid?
The InChIKey is PLQCFBHLSIMZCK-RGCUYXDSSA-N. The full InChI is InChI=1S/C40H41NO13/c1-3-23-5-4-6-26(17-23)18-28-35(53-33(46)13-9-24-7-11-29(42)31(44)19-24)39(54-34(47)14-10-25-8-12-30(43)32(45)20-25)37(22-38(28,50)36(48)49)16-15-27(21-52-37)40(39,51)41-2/h4-17,19-20,27-28,35,41-45,50-51H,3,18,21-22H2,1-2H3,(H,48,49)/b13-9+,14-10+/t27-,28+,35+,37+,38+,39+,40-/m0/s1.
What are the key properties of (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid?
(1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid has a molecular weight of 743.76 g/mol, XLogP of 2.93, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R,6R,7S,8S)-5,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-[(3-ethylphenyl)methyl]-3,7-dihydroxy-7-(methylamino)-10-oxatricyclo[6.2.2.01,6]dodec-11-ene-3-carboxylic acid is sourced from PubChem (CID 163038901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).