(1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol

C112H84O24 — CID 162822102

IUPAC(1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol
SMILESOc1ccc([C@@H](c2c(O)cc3c4c2O[C@H](c2ccc(O)cc2)[C@H]4c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]3[C@H]2c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3[C@@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O4)[C@H]2c3c(c(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)[C@@H](c3cc(O)cc4c3[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C112H84O24/c113-59-17-1-49(2-18-59)87-93-75(39-71(125)43-80(93)129)100-96-78(42-74(128)46-85(96)134-110(100)55-13-29-65(119)30-14-55)97(87)98-79-47-82(131)104(112-102(79)101(111(136-112)56-15-31-66(120)32-16-56)76-40-72(126)44-81(130)94(76)88(98)50-3-19-60(114)20-4-50)90(52-7-23-62(116)24-8-52)106-89(51-5-21-61(115)22-6-51)99(77-41-73(127)45-84-95(77)91(57-33-67(121)37-68(122)34-57)108(133-84)53-9-25-63(117)26-10-53)103-83(132)48-86-105(107(103)106)92(58-35-69(123)38-70(124)36-58)109(135-86)54-11-27-64(118)28-12-54/h1-48,87-92,97-101,106,108-111,113-132H/t87-,88-,89-,90-,91+,92-,97-,98-,99-,100-,101-,106-,108-,109+,110+,111+/m0/s1
InChIKeyBTXRPYKYGGDIBW-FWQHNLIASA-N
MW1813.88 g/mol
LogP20.86
Rot. Bonds14

About (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol

(1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol (PubChem CID 162822102) has the molecular formula C112H84O24 and a molecular weight of 1813.88 g/mol. Its IUPAC name is (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol.

Molecular Properties

Compound Name(1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol
PubChem CID162822102
Molecular FormulaC112H84O24
Molecular Weight1813.88 g/mol
Exact Mass1812.54
IUPAC Name(1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol
SMILESOc1ccc([C@@H](c2c(O)cc3c4c2O[C@H](c2ccc(O)cc2)[C@H]4c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]3[C@H]2c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3[C@@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O4)[C@H]2c3c(c(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)[C@@H](c3cc(O)cc4c3[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C112H84O24/c113-59-17-1-49(2-18-59)87-93-75(39-71(125)43-80(93)129)100-96-78(42-74(128)46-85(96)134-110(100)55-13-29-65(119)30-14-55)97(87)98-79-47-82(131)104(112-102(79)101(111(136-112)56-15-31-66(120)32-16-56)76-40-72(126)44-81(130)94(76)88(98)50-3-19-60(114)20-4-50)90(52-7-23-62(116)24-8-52)106-89(51-5-21-61(115)22-6-51)99(77-41-73(127)45-84-95(77)91(57-33-67(121)37-68(122)34-57)108(133-84)53-9-25-63(117)26-10-53)103-83(132)48-86-105(107(103)106)92(58-35-69(123)38-70(124)36-58)109(135-86)54-11-27-64(118)28-12-54/h1-48,87-92,97-101,106,108-111,113-132H/t87-,88-,89-,90-,91+,92-,97-,98-,99-,100-,101-,106-,108-,109+,110+,111+/m0/s1
InChIKeyBTXRPYKYGGDIBW-FWQHNLIASA-N
XLogP20.86
TPSA441.52 Ų
H-Bond Donors20
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001813.88
LogP ≤ 520.86
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1024

Analyze (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol with MolForge

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Related Compounds

12-(3,5-dihydroxyphenyl)-2-[[2,6-dihydroxy-4-[5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-4,6,14,16-tetrol
CID 163024521
(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
(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
(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
(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
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
(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
(11R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
CID 51136446
(2R,9S,10S,11R,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[(1S,2R,3R,9S,10S,17S)-3-(3,5-dihydroxyphenyl)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol
CID 101115405
(1R,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-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 162847509
(1R,2R,3R,4R,10S,11R)-4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5,7,9(24),12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol
CID 11520820
(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

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol?
The IUPAC name of (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol (CID 162822102) is (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol.
What is the SMILES notation for (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol?
The canonical SMILES for (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol is Oc1ccc([C@@H](c2c(O)cc3c4c2O[C@H](c2ccc(O)cc2)[C@H]4c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H]3[C@H]2c3cc(O)cc4c3[C@H](c3cc(O)cc(O)c3[C@@H]2c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)O4)[C@H]2c3c(c(O)cc4c3[C@H](c3cc(O)cc(O)c3)[C@@H](c3ccc(O)cc3)O4)[C@@H](c3cc(O)cc4c3[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O4)[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol?
The InChIKey is BTXRPYKYGGDIBW-FWQHNLIASA-N. The full InChI is InChI=1S/C112H84O24/c113-59-17-1-49(2-18-59)87-93-75(39-71(125)43-80(93)129)100-96-78(42-74(128)46-85(96)134-110(100)55-13-29-65(119)30-14-55)97(87)98-79-47-82(131)104(112-102(79)101(111(136-112)56-15-31-66(120)32-16-56)76-40-72(126)44-81(130)94(76)88(98)50-3-19-60(114)20-4-50)90(52-7-23-62(116)24-8-52)106-89(51-5-21-61(115)22-6-51)99(77-41-73(127)45-84-95(77)91(57-33-67(121)37-68(122)34-57)108(133-84)53-9-25-63(117)26-10-53)103-83(132)48-86-105(107(103)106)92(58-35-69(123)38-70(124)36-58)109(135-86)54-11-27-64(118)28-12-54/h1-48,87-92,97-101,106,108-111,113-132H/t87-,88-,89-,90-,91+,92-,97-,98-,99-,100-,101-,106-,108-,109+,110+,111+/m0/s1.
What are the key properties of (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol?
(1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol has a molecular weight of 1813.88 g/mol, XLogP of 20.86, 14 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9R,16S)-13-[(S)-[(1S,2S,6R,7R,8S)-1-(3,5-dihydroxyphenyl)-6-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,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),3,5,10,12,14(17)-hexaene-4,6,12-triol is sourced from PubChem (CID 162822102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).