(1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol

C60H44O24 — CID 132991360

About (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol

(1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol (PubChem CID 132991360) has the molecular formula C60H44O24 and a molecular weight of 1148.99 g/mol. Its IUPAC name is (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol.

Molecular Properties

• Compound Name: (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol
• PubChem CID: 132991360
• Molecular Formula: C60H44O24
• Molecular Weight: 1148.99 g/mol
• Exact Mass: 1148.22
• IUPAC Name: (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol
• SMILES: Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@@]1(c2ccc(O)c(O)c2)Oc2cc(O)c3c(c2[C@@H]4[C@H]1O)O[C@@]1(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c2[C@@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4
• InChI: InChI=1S/C60H44O24/c61-23-13-34(71)42-38(14-23)79-58(20-2-6-26(63)31(68)10-20)55(75)48(42)46-40(80-58)17-36(73)44-50-47-41(82-60(57(50)77,83-53(44)46)22-4-8-28(65)33(70)12-22)18-35(72)43-49-45-39(81-59(56(49)76,84-54(43)47)21-3-7-27(64)32(69)11-21)16-29(66)24-15-37(74)51(78-52(24)45)19-1-5-25(62)30(67)9-19/h1-14,16-18,37,48-51,55-57,61-77H,15H2/t37-,48+,49+,50+,51+,55+,56+,57+,58-,59+,60+/m0/s1
• InChIKey: WBGWWIIHZOEZKB-ZGIRKHDVSA-N
• XLogP: 5.29
• TPSA: 408.52 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.99
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol?

The IUPAC name of (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol (CID 132991360) is (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol.

What is the SMILES notation for (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol?

The canonical SMILES for (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol is Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@@]1(c2ccc(O)c(O)c2)Oc2cc(O)c3c(c2[C@@H]4[C@H]1O)O[C@@]1(c2ccc(O)c(O)c2)Oc2cc(O)c4c(c2[C@@H]3[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4.

What is the InChIKey of (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol?

The InChIKey is WBGWWIIHZOEZKB-ZGIRKHDVSA-N. The full InChI is InChI=1S/C60H44O24/c61-23-13-34(71)42-38(14-23)79-58(20-2-6-26(63)31(68)10-20)55(75)48(42)46-40(80-58)17-36(73)44-50-47-41(82-60(57(50)77,83-53(44)46)22-4-8-28(65)33(70)12-22)18-35(72)43-49-45-39(81-59(56(49)76,84-54(43)47)21-3-7-27(64)32(69)11-21)16-29(66)24-15-37(74)51(78-52(24)45)19-1-5-25(62)30(67)9-19/h1-14,16-18,37,48-51,55-57,61-77H,15H2/t37-,48+,49+,50+,51+,55+,56+,57+,58-,59+,60+/m0/s1.

What are the key properties of (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol?

(1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol has a molecular weight of 1148.99 g/mol, XLogP of 5.29, 4 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol is sourced from PubChem (CID 132991360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).