[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate

C102H72O66 — CID 162818221

About [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate

[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate (PubChem CID 162818221) has the molecular formula C102H72O66 and a molecular weight of 2353.63 g/mol. Its IUPAC name is [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate
• PubChem CID: 162818221
• Molecular Formula: C102H72O66
• Molecular Weight: 2353.63 g/mol
• Exact Mass: 2352.23
• IUPAC Name: [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate
• SMILES: O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c4cc(c(O)c2O)Oc2c(cc(O)c(O)c2O)C(=O)O[C@@H]2[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(c(O)c6O)Oc6c(cc(O)c(O)c6O)C(=O)O[C@@H]6[C@@H](OC(=O)c7cc(O)c(O)c(O)c7)[C@H](OC4=O)[C@@H](COC3=O)O[C@H]6O)C(=O)OC[C@H]5O[C@@H]2O)[C@H](O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C102H72O66/c103-31-1-19(2-32(104)55(31)115)88(136)163-82-79-46(16-151-91(139)22-7-37(109)58(118)67(127)49(22)50-23(94(142)160-79)8-38(110)59(119)68(50)128)157-100(148)85(82)166-97(145)29-11-41(113)62(122)74(134)77(29)155-44-14-26-53(71(131)65(44)125)54-27-15-45(66(126)72(54)132)156-78-30(12-42(114)63(123)75(78)135)99(147)167-86-83(164-89(137)20-3-33(105)56(116)34(106)4-20)80-47(158-101(86)149)17-152-92(140)25-13-43(64(124)70(130)52(25)51-24(95(143)161-80)9-39(111)60(120)69(51)129)154-76-28(10-40(112)61(121)73(76)133)98(146)168-87-84(165-90(138)21-5-35(107)57(117)36(108)6-21)81(162-96(27)144)48(159-102(87)150)18-153-93(26)141/h1-15,46-48,79-87,100-135,148-150H,16-18H2/t46-,47-,48-,79-,80-,81-,82+,83+,84+,85-,86-,87-,100-,101+,102-/m1/s1
• InChIKey: UXPRPZBXDOXKPN-UOBJBKANSA-N
• XLogP: 3.26
• TPSA: 1099.26 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 66
• Rotatable Bonds: 10
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2353.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	66

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 [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

The IUPAC name of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate (CID 162818221) is [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

The canonical SMILES for [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2cc(O)c(O)c(O)c2Oc2cc3c(c(O)c2O)-c2c4cc(c(O)c2O)Oc2c(cc(O)c(O)c2O)C(=O)O[C@@H]2[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(c(O)c6O)Oc6c(cc(O)c(O)c6O)C(=O)O[C@@H]6[C@@H](OC(=O)c7cc(O)c(O)c(O)c7)[C@H](OC4=O)[C@@H](COC3=O)O[C@H]6O)C(=O)OC[C@H]5O[C@@H]2O)[C@H](O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

The InChIKey is UXPRPZBXDOXKPN-UOBJBKANSA-N. The full InChI is InChI=1S/C102H72O66/c103-31-1-19(2-32(104)55(31)115)88(136)163-82-79-46(16-151-91(139)22-7-37(109)58(118)67(127)49(22)50-23(94(142)160-79)8-38(110)59(119)68(50)128)157-100(148)85(82)166-97(145)29-11-41(113)62(122)74(134)77(29)155-44-14-26-53(71(131)65(44)125)54-27-15-45(66(126)72(54)132)156-78-30(12-42(114)63(123)75(78)135)99(147)167-86-83(164-89(137)20-3-33(105)56(116)34(106)4-20)80-47(158-101(86)149)17-152-92(140)25-13-43(64(124)70(130)52(25)51-24(95(143)161-80)9-39(111)60(120)69(51)129)154-76-28(10-40(112)61(121)73(76)133)98(146)168-87-84(165-90(138)21-5-35(107)57(117)36(108)6-21)81(162-96(27)144)48(159-102(87)150)18-153-93(26)141/h1-15,46-48,79-87,100-135,148-150H,16-18H2/t46-,47-,48-,79-,80-,81-,82+,83+,84+,85-,86-,87-,100-,101+,102-/m1/s1.

What are the key properties of [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate?

[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate has a molecular weight of 2353.63 g/mol, XLogP of 3.26, 10 rotatable bonds, 36 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 162818221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).