[(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C29H34O15 — CID 163080621

IUPAC[(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1O[C@@H]2OC[C@@H](c3ccc(O)c(O)c3)O[C@H]3O[C@H](CO)[C@@H](OC(=O)C=Cc4ccc(O)c(O)c4)[C@H](O[C@@H]2[C@H](O)[C@H]1O)[C@H]3O
InChIInChI=1S/C29H34O15/c1-12-22(36)23(37)27-29(40-12)39-11-20(14-4-6-16(32)18(34)9-14)42-28-24(38)26(44-27)25(19(10-30)41-28)43-21(35)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/t12-,19+,20-,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
InChIKeyYCPGXBUTQCIAHS-HYQQGSPXSA-N
MW622.58 g/mol
LogP-0.48
Rot. Bonds5

About [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163080621) has the molecular formula C29H34O15 and a molecular weight of 622.58 g/mol. Its IUPAC name is [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID163080621
Molecular FormulaC29H34O15
Molecular Weight622.58 g/mol
Exact Mass622.19
IUPAC Name[(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1O[C@@H]2OC[C@@H](c3ccc(O)c(O)c3)O[C@H]3O[C@H](CO)[C@@H](OC(=O)C=Cc4ccc(O)c(O)c4)[C@H](O[C@@H]2[C@H](O)[C@H]1O)[C@H]3O
InChIInChI=1S/C29H34O15/c1-12-22(36)23(37)27-29(40-12)39-11-20(14-4-6-16(32)18(34)9-14)42-28-24(38)26(44-27)25(19(10-30)41-28)43-21(35)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/t12-,19+,20-,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
InChIKeyYCPGXBUTQCIAHS-HYQQGSPXSA-N
XLogP-0.48
TPSA234.29 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.58
LogP ≤ 5-0.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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'}

Analyze [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(4aR,6R,7R,8S,8aS)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6441894
[(2S,4aS,6R,7R,8R,8aR)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162871153
[(2R,3R,4R,5R,6S)-4,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 86566504
[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57337917
[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162968681
[(2S)-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145150642
[(2S,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 125183176
[(3S,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 118461260
[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162964628
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162969704
[(2R,3R,4S,5R,6R)-5-[2-(3,4-dihydroxyphenyl)ethoxy]-6-hydroxy-2-(hydroxymethyl)-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162885897
[(3R,4R,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 140661027

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163080621) is [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H]2OC[C@@H](c3ccc(O)c(O)c3)O[C@H]3O[C@H](CO)[C@@H](OC(=O)C=Cc4ccc(O)c(O)c4)[C@H](O[C@@H]2[C@H](O)[C@H]1O)[C@H]3O.
What is the InChIKey of [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is YCPGXBUTQCIAHS-HYQQGSPXSA-N. The full InChI is InChI=1S/C29H34O15/c1-12-22(36)23(37)27-29(40-12)39-11-20(14-4-6-16(32)18(34)9-14)42-28-24(38)26(44-27)25(19(10-30)41-28)43-21(35)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/t12-,19+,20-,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1.
What are the key properties of [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 622.58 g/mol, XLogP of -0.48, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R,6S,8S,11R,13S,15R,16R,17R)-11-(3,4-dihydroxyphenyl)-4,5,17-trihydroxy-15-(hydroxymethyl)-6-methyl-2,7,9,12,14-pentaoxatricyclo[11.3.1.03,8]heptadecan-16-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163080621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).