(1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol

C70H50O15 — CID 166177197

IUPAC(1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol
SMILESOc1ccc(-c2c(-c3cc(O)cc(O)c3)oc3cc4c(c(/C=C/c5ccc(O)c([C@H]6c7cc(O)cc8c7[C@H](c7c(O)cc(O)cc7[C@@H]6c6ccc(O)cc6)[C@@H](c6ccc(O)cc6)O8)c5)c23)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O4)cc1
InChIInChI=1S/C70H50O15/c71-40-11-3-34(4-12-40)59-52-28-48(79)30-55(82)63(52)67-66-53(29-49(80)31-56(66)83-69(67)37-9-17-43(74)18-10-37)62(59)51-21-33(2-20-54(51)81)1-19-50-64-57(85-70(39-24-46(77)27-47(78)25-39)60(64)35-5-13-41(72)14-6-35)32-58-65(50)61(38-22-44(75)26-45(76)23-38)68(84-58)36-7-15-42(73)16-8-36/h1-32,59,61-62,67-69,71-82H/b19-1+/t59-,61-,62-,67-,68+,69+/m0/s1
InChIKeyLSLDGPHKESSPOG-HLJNWPONSA-N
MW1131.15 g/mol
LogP14.21
Rot. Bonds9

About (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol

(1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol (PubChem CID 166177197) has the molecular formula C70H50O15 and a molecular weight of 1131.15 g/mol. Its IUPAC name is (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol.

Molecular Properties

Compound Name(1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol
PubChem CID166177197
Molecular FormulaC70H50O15
Molecular Weight1131.15 g/mol
Exact Mass1130.31
IUPAC Name(1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol
SMILESOc1ccc(-c2c(-c3cc(O)cc(O)c3)oc3cc4c(c(/C=C/c5ccc(O)c([C@H]6c7cc(O)cc8c7[C@H](c7c(O)cc(O)cc7[C@@H]6c6ccc(O)cc6)[C@@H](c6ccc(O)cc6)O8)c5)c23)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O4)cc1
InChIInChI=1S/C70H50O15/c71-40-11-3-34(4-12-40)59-52-28-48(79)30-55(82)63(52)67-66-53(29-49(80)31-56(66)83-69(67)37-9-17-43(74)18-10-37)62(59)51-21-33(2-20-54(51)81)1-19-50-64-57(85-70(39-24-46(77)27-47(78)25-39)60(64)35-5-13-41(72)14-6-35)32-58-65(50)61(38-22-44(75)26-45(76)23-38)68(84-58)36-7-15-42(73)16-8-36/h1-32,59,61-62,67-69,71-82H/b19-1+/t59-,61-,62-,67-,68+,69+/m0/s1
InChIKeyLSLDGPHKESSPOG-HLJNWPONSA-N
XLogP14.21
TPSA274.36 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001131.15
LogP ≤ 514.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol?
The IUPAC name of (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol (CID 166177197) is (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol.
What is the SMILES notation for (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol?
The canonical SMILES for (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol is Oc1ccc(-c2c(-c3cc(O)cc(O)c3)oc3cc4c(c(/C=C/c5ccc(O)c([C@H]6c7cc(O)cc8c7[C@H](c7c(O)cc(O)cc7[C@@H]6c6ccc(O)cc6)[C@@H](c6ccc(O)cc6)O8)c5)c23)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O4)cc1.
What is the InChIKey of (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol?
The InChIKey is LSLDGPHKESSPOG-HLJNWPONSA-N. The full InChI is InChI=1S/C70H50O15/c71-40-11-3-34(4-12-40)59-52-28-48(79)30-55(82)63(52)67-66-53(29-49(80)31-56(66)83-69(67)37-9-17-43(74)18-10-37)62(59)51-21-33(2-20-54(51)81)1-19-50-64-57(85-70(39-24-46(77)27-47(78)25-39)60(64)35-5-13-41(72)14-6-35)32-58-65(50)61(38-22-44(75)26-45(76)23-38)68(84-58)36-7-15-42(73)16-8-36/h1-32,59,61-62,67-69,71-82H/b19-1+/t59-,61-,62-,67-,68+,69+/m0/s1.
What are the key properties of (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol?
(1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol has a molecular weight of 1131.15 g/mol, XLogP of 14.21, 9 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,16S)-9-[5-[(E)-2-[(5S,6S)-2,5-bis(3,5-dihydroxyphenyl)-3,6-bis(4-hydroxyphenyl)-5,6-dihydrofuro[3,2-f][1]benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-3,5,12-triol is sourced from PubChem (CID 166177197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).