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

C84H64O18 — CID 163024521

About 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

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 (PubChem CID 163024521) has the molecular formula C84H64O18 and a molecular weight of 1361.42 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163024521
• Molecular Formula: C84H64O18
• Molecular Weight: 1361.42 g/mol
• Exact Mass: 1360.41
• IUPAC Name: 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
• SMILES: Oc1ccc(C2Oc3cc(O)c4c5c3C2c2cc(O)cc(O)c2C(c2ccc(O)cc2)C5C(c2ccc(O)cc2)C4c2cc(O)c(C(c3ccc(O)cc3)C3c4c(O)cc(O)cc4C(c4ccc(O)cc4)C4c5c3c(O)cc(O)c5C(c3cc(O)cc(O)c3)C4c3ccc(O)cc3)c(O)c2)cc1
• InChI: InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(39-7-19-47(88)20-8-39)71-55(31-53(94)32-58(71)97)73-78-63(35-62(101)76(70)83(78)80)102-84(73)41-11-23-49(90)24-12-41/h1-35,64-70,73,79-81,84-101H
• InChIKey: MLJLWGSFBAPOSJ-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 353.14 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1361.42
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Oc1ccc(C2Oc3cc(O)c4c5c3C2c2cc(O)cc(O)c2C(c2ccc(O)cc2)C5C(c2ccc(O)cc2)C4c2cc(O)c(C(c3ccc(O)cc3)C3c4c(O)cc(O)cc4C(c4ccc(O)cc4)C4c5c3c(O)cc(O)c5C(c3cc(O)cc(O)c3)C4c3ccc(O)cc3)c(O)c2)cc1.

What is the InChIKey of 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?

The InChIKey is MLJLWGSFBAPOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(39-7-19-47(88)20-8-39)71-55(31-53(94)32-58(71)97)73-78-63(35-62(101)76(70)83(78)80)102-84(73)41-11-23-49(90)24-12-41/h1-35,64-70,73,79-81,84-101H.

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 163024521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).