(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

C56H42O12 — CID 11520820

About (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

(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 (PubChem CID 11520820) has the molecular formula C56H42O12 and a molecular weight of 906.94 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 11520820
• Molecular Formula: C56H42O12
• Molecular Weight: 906.94 g/mol
• Exact Mass: 906.27
• IUPAC Name: (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
• SMILES: Oc1ccc([C@@H]2c3cc(O)ccc3[C@@H]3c4c(O)cc(O)cc4[C@H]2c2c(O)cc(O)c4c2[C@@H]3[C@@H](c2ccc(O)cc2)[C@@H]4c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1
• InChI: InChI=1S/C56H42O12/c57-28-7-1-24(2-8-28)44-37-18-31(60)13-14-36(37)49-47-38(19-34(63)21-40(47)65)50(44)52-41(66)23-42(67)53-51(45(54(49)55(52)53)25-3-9-29(58)10-4-25)39-20-35(64)22-43-48(39)46(27-15-32(61)17-33(62)16-27)56(68-43)26-5-11-30(59)12-6-26/h1-23,44-46,49-51,54,56-67H/t44-,45+,46+,49-,50-,51+,54-,56-/m1/s1
• InChIKey: SOJJIUSPBALPHK-NXNIZPDWSA-N
• XLogP: 10.15
• TPSA: 231.76 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	906.94
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Oc1ccc([C@@H]2c3cc(O)ccc3[C@@H]3c4c(O)cc(O)cc4[C@H]2c2c(O)cc(O)c4c2[C@@H]3[C@@H](c2ccc(O)cc2)[C@@H]4c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1.

What is the InChIKey of (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?

The InChIKey is SOJJIUSPBALPHK-NXNIZPDWSA-N. The full InChI is InChI=1S/C56H42O12/c57-28-7-1-24(2-8-28)44-37-18-31(60)13-14-36(37)49-47-38(19-34(63)21-40(47)65)50(44)52-41(66)23-42(67)53-51(45(54(49)55(52)53)25-3-9-29(58)10-4-25)39-20-35(64)22-43-48(39)46(27-15-32(61)17-33(62)16-27)56(68-43)26-5-11-30(59)12-6-26/h1-23,44-46,49-51,54,56-67H/t44-,45+,46+,49-,50-,51+,54-,56-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 906.94 g/mol, XLogP of 10.15, 5 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 11520820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).