[(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate

C69H52O43 — CID 162817061

About [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate

[(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate (PubChem CID 162817061) has the molecular formula C69H52O43 and a molecular weight of 1569.13 g/mol. Its IUPAC name is [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 162817061
• Molecular Formula: C69H52O43
• Molecular Weight: 1569.13 g/mol
• Exact Mass: 1568.19
• IUPAC Name: [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OCC2C[C@H]2OC(=O)c3cc(O)c(O)c(c3)Oc3c(cc(O)c(O)c3O)C(=O)OC3[C@H](OC(=O)c4cc(O)c(c(O)c4)Oc4c(cc(O)c(O)c4O)C(=O)O[C@H]12)OC(CO)[C@@H](O)[C@@H]3OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C69H52O43/c70-14-38-48(89)58(109-62(95)16-1-25(71)41(82)26(72)2-16)60-69(105-38)112-64(97)18-6-34(80)56(35(81)7-18)106-55-24(13-33(79)47(88)52(55)93)67(100)108-57-37(104-61(94)19-5-29(75)43(84)36(8-19)103-54-23(68(101)111-60)12-32(78)46(87)51(54)92)9-20-15-102-65(98)21-10-30(76)44(85)49(90)39(21)40-22(11-31(77)45(86)50(40)91)66(99)107-53(20)59(57)110-63(96)17-3-27(73)42(83)28(74)4-17/h1-8,10-13,20,37-38,48,53,57-60,69-93H,9,14-15H2/t20?,37-,38?,48-,53?,57+,58+,59?,60?,69+/m1/s1
• InChIKey: NUTSSYJZHXXQMO-CHJBIBAFSA-N
• XLogP: 2.85
• TPSA: 723.61 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 43
• Rotatable Bonds: 5
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1569.13
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate (CID 162817061) is [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate is O=C(OC1C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OCC2C[C@H]2OC(=O)c3cc(O)c(O)c(c3)Oc3c(cc(O)c(O)c3O)C(=O)OC3[C@H](OC(=O)c4cc(O)c(c(O)c4)Oc4c(cc(O)c(O)c4O)C(=O)O[C@H]12)OC(CO)[C@@H](O)[C@@H]3OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is NUTSSYJZHXXQMO-CHJBIBAFSA-N. The full InChI is InChI=1S/C69H52O43/c70-14-38-48(89)58(109-62(95)16-1-25(71)41(82)26(72)2-16)60-69(105-38)112-64(97)18-6-34(80)56(35(81)7-18)106-55-24(13-33(79)47(88)52(55)93)67(100)108-57-37(104-61(94)19-5-29(75)43(84)36(8-19)103-54-23(68(101)111-60)12-32(78)46(87)51(54)92)9-20-15-102-65(98)21-10-30(76)44(85)49(90)39(21)40-22(11-31(77)45(86)50(40)91)66(99)107-53(20)59(57)110-63(96)17-3-27(73)42(83)28(74)4-17/h1-8,10-13,20,37-38,48,53,57-60,69-93H,9,14-15H2/t20?,37-,38?,48-,53?,57+,58+,59?,60?,69+/m1/s1.

What are the key properties of [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate?

[(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 1569.13 g/mol, XLogP of 2.85, 5 rotatable bonds, 24 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S,33R,51S,52R,55S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,52,60,61-heptadecahydroxy-53-(hydroxymethyl)-9,15,28,35,48,57-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,34,41,49,54,56-nonaoxadecacyclo[56.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,55]trihexaconta-1(60),3,5,7,16,18,20,22,24,26,36,38,40(63),42,44,46,58,61-octadecaen-51-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162817061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).