(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

C56H42O12 — CID 101094666

IUPAC(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
SMILESOc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)cc4[C@H]2[C@@H]2c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O5)O[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51+,52+,53-,54-,55+,56+/m0/s1
InChIKeyYQQUILZPDYJDQJ-BKZIQBRTSA-N
MW906.94 g/mol
LogP10.43
Rot. Bonds5

About (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol (PubChem CID 101094666) has the molecular formula C56H42O12 and a molecular weight of 906.94 g/mol. Its IUPAC name is (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol.

Molecular Properties

Compound Name(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
PubChem CID101094666
Molecular FormulaC56H42O12
Molecular Weight906.94 g/mol
Exact Mass906.27
IUPAC Name(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
SMILESOc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)cc4[C@H]2[C@@H]2c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O5)O[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51+,52+,53-,54-,55+,56+/m0/s1
InChIKeyYQQUILZPDYJDQJ-BKZIQBRTSA-N
XLogP10.43
TPSA220.76 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500906.94
LogP ≤ 510.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol with MolForge

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Related Compounds

(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 71595613
(2R,3R,10S,11R,19S)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
CID 162924102
(1S,8R,16R)-9-[(1S,8R,16R)-6,12-dihydroxy-8,16-bis(4-hydroxyphenyl)-4-methyl-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 46890013
(1R,8R,16R)-9-[(1R,8R,16R)-6,12-dihydroxy-8,16-bis(4-hydroxyphenyl)-4-methyl-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 46890014
(1S,4R,5R,11S,12S,19S)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13(18),14,16-hexaene-9,15,17-triol
CID 57384825
(1S,2S,3R,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
CID 154496441
(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
CID 10819331
(2S,3S,10R,11R,18R,19R)-3,11,19-tris(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4,6,8,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
CID 162871942
(6R,6aS,11S,11aS)-11-(3,5-dihydroxyphenyl)-6-(4-hydroxyphenyl)-6,6a,11,11a-tetrahydroindeno[1,2-c]chromene-3,8,10-triol
CID 162957937
(1R,8S,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol
CID 102251708
2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-1-[hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
CID 162907357
8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-16-(4-hydroxyphenyl)-8-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 163005457

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?
The IUPAC name of (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol (CID 101094666) is (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol.
What is the SMILES notation for (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?
The canonical SMILES for (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol is Oc1ccc([C@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)cc4[C@H]2[C@@H]2c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O5)O[C@@H]3c2ccc(O)cc2)cc1.
What is the InChIKey of (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?
The InChIKey is YQQUILZPDYJDQJ-BKZIQBRTSA-N. The full InChI is InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51+,52+,53-,54-,55+,56+/m0/s1.
What are the key properties of (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol?
(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol has a molecular weight of 906.94 g/mol, XLogP of 10.43, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol is sourced from PubChem (CID 101094666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).