[(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate

C75H52O48 — CID 163011989

About [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate

[(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 163011989) has the molecular formula C75H52O48 and a molecular weight of 1721.19 g/mol. Its IUPAC name is [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 163011989
• Molecular Formula: C75H52O48
• Molecular Weight: 1721.19 g/mol
• Exact Mass: 1720.16
• IUPAC Name: [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC[C@H]1O[C@H]2OC(=O)c3cc4c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC[C@H]1O[C@H](O)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3O4)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1OC2=O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)111-14-37-60-62(120-67(103)17-5-28(80)44(88)29(81)6-17)64-75(116-37)123-71(107)21-12-35(50(94)54(98)41(21)39-19(69(105)122-64)8-31(83)46(90)52(39)96)114-58-23(10-33(85)48(92)56(58)100)73(109)121-63-61(119-66(102)16-3-26(78)43(87)27(79)4-16)59-36(115-74(63)110)13-112-68(104)18-7-30(82)45(89)51(95)38(18)40-20(70(106)117-59)11-34(49(93)53(40)97)113-57-22(72(108)118-60)9-32(84)47(91)55(57)99/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60+,61+,62+,63+,64+,74+,75+/m1/s1
• InChIKey: OJQJRQGNRYKLPV-DFKPXBEKSA-N
• XLogP: 3.15
• TPSA: 799.60 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 48
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1721.19
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	48

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,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate (CID 163011989) is [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@H]2OC(=O)c3cc4c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)OC[C@H]1O[C@H](O)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3O4)[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1OC2=O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is OJQJRQGNRYKLPV-DFKPXBEKSA-N. The full InChI is InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)111-14-37-60-62(120-67(103)17-5-28(80)44(88)29(81)6-17)64-75(116-37)123-71(107)21-12-35(50(94)54(98)41(21)39-19(69(105)122-64)8-31(83)46(90)52(39)96)114-58-23(10-33(85)48(92)56(58)100)73(109)121-63-61(119-66(102)16-3-26(78)43(87)27(79)4-16)59-36(115-74(63)110)13-112-68(104)18-7-30(82)45(89)51(95)38(18)40-20(70(106)117-59)11-34(49(93)53(40)97)113-57-22(72(108)118-60)9-32(84)47(91)55(57)99/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60+,61+,62+,63+,64+,74+,75+/m1/s1.

What are the key properties of [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate?

[(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 1721.19 g/mol, XLogP of 3.15, 7 rotatable bonds, 26 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [(11S,12R,14S,15S,37S,38S,40R,57R,58S,63S)-4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.414,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]trihexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163011989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).