(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

C84H64O18 — CID 101115405

IUPAC(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
SMILESOc1ccc([C@H](c2c(O)c3c4c5c2O[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@@H]4[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@@H]2c3cc(O)cc(O)c3[C@H](c3ccc(O)cc3)[C@H]3c4c2c(O)cc(O)c4[C@H](c2cc(O)cc(O)c2)[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)62-67(42-25-50(91)29-51(92)26-42)73-60(99)35-61(100)74-71(56-31-54(95)33-58(97)69(56)64(75(62)77(73)74)38-5-17-46(87)18-6-38)66(40-9-21-48(89)22-10-40)81-82(101)79-68(43-27-52(93)30-53(94)28-43)63(37-3-15-45(86)16-4-37)76-65(39-7-19-47(88)20-8-39)70-57(32-55(96)34-59(70)98)72-80(78(76)79)84(81)102-83(72)41-11-23-49(90)24-12-41/h1-35,62-68,71-72,75-76,83,85-101H/t62-,63-,64-,65-,66-,67+,68-,71-,72-,75-,76-,83+/m0/s1
InChIKeyMUZTXZUKWKVMNR-YZCFRABLSA-N
MW1361.42 g/mol
LogP15.23
Rot. Bonds10

About (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

(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 (PubChem CID 101115405) has the molecular formula C84H64O18 and a molecular weight of 1361.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101115405
Molecular FormulaC84H64O18
Molecular Weight1361.42 g/mol
Exact Mass1360.41
IUPAC Name(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
SMILESOc1ccc([C@H](c2c(O)c3c4c5c2O[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@@H]4[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@@H]2c3cc(O)cc(O)c3[C@H](c3ccc(O)cc3)[C@H]3c4c2c(O)cc(O)c4[C@H](c2cc(O)cc(O)c2)[C@@H]3c2ccc(O)cc2)cc1
InChIInChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)62-67(42-25-50(91)29-51(92)26-42)73-60(99)35-61(100)74-71(56-31-54(95)33-58(97)69(56)64(75(62)77(73)74)38-5-17-46(87)18-6-38)66(40-9-21-48(89)22-10-40)81-82(101)79-68(43-27-52(93)30-53(94)28-43)63(37-3-15-45(86)16-4-37)76-65(39-7-19-47(88)20-8-39)70-57(32-55(96)34-59(70)98)72-80(78(76)79)84(81)102-83(72)41-11-23-49(90)24-12-41/h1-35,62-68,71-72,75-76,83,85-101H/t62-,63-,64-,65-,66-,67+,68-,71-,72-,75-,76-,83+/m0/s1
InChIKeyMUZTXZUKWKVMNR-YZCFRABLSA-N
XLogP15.23
TPSA353.14 Ų
H-Bond Donors17
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001361.42
LogP ≤ 515.23
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1018

Analyze (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 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,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
(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
(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,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
3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-6-[1-(4-hydroxyphenyl)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethyl]-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 162853534
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Oc1ccc([C@H](c2c(O)c3c4c5c2O[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@@H]4[C@@H](c2ccc(O)cc2)[C@@H]3c2cc(O)cc(O)c2)[C@@H]2c3cc(O)cc(O)c3[C@H](c3ccc(O)cc3)[C@H]3c4c2c(O)cc(O)c4[C@H](c2cc(O)cc(O)c2)[C@@H]3c2ccc(O)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is MUZTXZUKWKVMNR-YZCFRABLSA-N. The full InChI is InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)62-67(42-25-50(91)29-51(92)26-42)73-60(99)35-61(100)74-71(56-31-54(95)33-58(97)69(56)64(75(62)77(73)74)38-5-17-46(87)18-6-38)66(40-9-21-48(89)22-10-40)81-82(101)79-68(43-27-52(93)30-53(94)28-43)63(37-3-15-45(86)16-4-37)76-65(39-7-19-47(88)20-8-39)70-57(32-55(96)34-59(70)98)72-80(78(76)79)84(81)102-83(72)41-11-23-49(90)24-12-41/h1-35,62-68,71-72,75-76,83,85-101H/t62-,63-,64-,65-,66-,67+,68-,71-,72-,75-,76-,83+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1361.42 g/mol, XLogP of 15.23, 10 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101115405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).