(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

C57H44O11 — CID 46890013

About (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

(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 (PubChem CID 46890013) has the molecular formula C57H44O11 and a molecular weight of 904.97 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 46890013
• Molecular Formula: C57H44O11
• Molecular Weight: 904.97 g/mol
• Exact Mass: 904.29
• IUPAC Name: (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
• SMILES: Cc1cc(O)c2c(c1)[C@H]1c3c(cc(O)cc3C(C3c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@H]3c3ccc(O)cc3)[C@H](c3ccc(O)cc3)O5)[C@@H]2c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
• InChI: InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54+,55+,56+,57+/m1/s1
• InChIKey: YJOJSELIMKPLBK-QZNUDZCWSA-N
• XLogP: 11.04
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	904.97
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cc(O)c2c(c1)[C@H]1c3c(cc(O)cc3C(C3c4cc(O)cc5c4[C@H](c4cc(O)cc(O)c4[C@H]3c3ccc(O)cc3)[C@H](c3ccc(O)cc3)O5)[C@@H]2c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1.

What is the InChIKey of (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?

The InChIKey is YJOJSELIMKPLBK-QZNUDZCWSA-N. The full InChI is InChI=1S/C57H44O11/c1-26-18-38-48(42(65)19-26)46(27-2-10-31(58)11-3-27)52(40-21-36(63)24-44-50(40)54(38)56(67-44)29-6-14-33(60)15-7-29)53-41-22-37(64)25-45-51(41)55(57(68-45)30-8-16-34(61)17-9-30)39-20-35(62)23-43(66)49(39)47(53)28-4-12-32(59)13-5-28/h2-25,46-47,52-66H,1H3/t46-,47-,52?,53?,54+,55+,56+,57+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 904.97 g/mol, XLogP of 11.04, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 46890013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).