sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate

C123H84NaO78+ — CID 72715578

About sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate

sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate (PubChem CID 72715578) has the molecular formula C123H84NaO78+ and a molecular weight of 2832.94 g/mol. Its IUPAC name is sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate
• PubChem CID: 72715578
• Molecular Formula: C123H84NaO78+
• Molecular Weight: 2832.94 g/mol
• Exact Mass: 2831.25
• IUPAC Name: sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate
• SMILES: O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc(cc(O)c2O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc(cc(O)c2O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2c(O)cc1cc2O.[Na+]
• InChI: InChI=1S/C123H84O78.Na/c124-40-1-25(2-41(125)70(40)143)106(166)193-100-97-61(22-181-112(172)31-13-48(132)75(148)84(157)64(31)67-34(115(175)190-97)16-51(135)78(151)87(67)160)186-121-103(100)196-118(178)37-19-54(138)81(154)90(163)93(37)184-59-11-29(7-46(130)73(59)146)110(170)200-122-104(101(194-107(167)26-3-42(126)71(144)43(127)4-26)98-62(187-122)23-182-113(173)32-14-49(133)76(149)85(158)65(32)68-35(116(176)191-98)17-52(136)79(152)88(68)161)197-119(179)38-20-55(139)82(155)91(164)94(38)185-60-12-30(8-47(131)74(60)147)111(171)201-123-105(198-120(180)39-21-56(140)83(156)92(165)95(39)189-96-57(141)9-28(10-58(96)142)109(169)199-121)102(195-108(168)27-5-44(128)72(145)45(129)6-27)99-63(188-123)24-183-114(174)33-15-50(134)77(150)86(159)66(33)69-36(117(177)192-99)18-53(137)80(153)89(69)162;/h1-21,61-63,97-105,121-165H,22-24H2;/q;+1/t61-,62-,63-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+;/m1./s1
• InChIKey: XHSZQEOTCDPFAI-INJKJIEMSA-N
• XLogP: 3.20
• TPSA: 1299.54 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 78
• Rotatable Bonds: 6
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2832.94
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	78

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 sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate?

The IUPAC name of sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate (CID 72715578) is sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate.

What is the SMILES notation for sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate?

The canonical SMILES for sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate is O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc(cc(O)c2O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc(cc(O)c2O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2c(O)cc1cc2O.[Na+].

What is the InChIKey of sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate?

The InChIKey is XHSZQEOTCDPFAI-INJKJIEMSA-N. The full InChI is InChI=1S/C123H84O78.Na/c124-40-1-25(2-41(125)70(40)143)106(166)193-100-97-61(22-181-112(172)31-13-48(132)75(148)84(157)64(31)67-34(115(175)190-97)16-51(135)78(151)87(67)160)186-121-103(100)196-118(178)37-19-54(138)81(154)90(163)93(37)184-59-11-29(7-46(130)73(59)146)110(170)200-122-104(101(194-107(167)26-3-42(126)71(144)43(127)4-26)98-62(187-122)23-182-113(173)32-14-49(133)76(149)85(158)65(32)68-35(116(176)191-98)17-52(136)79(152)88(68)161)197-119(179)38-20-55(139)82(155)91(164)94(38)185-60-12-30(8-47(131)74(60)147)111(171)201-123-105(198-120(180)39-21-56(140)83(156)92(165)95(39)189-96-57(141)9-28(10-58(96)142)109(169)199-121)102(195-108(168)27-5-44(128)72(145)45(129)6-27)99-63(188-123)24-183-114(174)33-15-50(134)77(150)86(159)66(33)69-36(117(177)192-99)18-53(137)80(153)89(69)162;/h1-21,61-63,97-105,121-165H,22-24H2;/q;+1/t61-,62-,63-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+;/m1./s1.

What are the key properties of sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate?

sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 2832.94 g/mol, XLogP of 3.20, 6 rotatable bonds, 42 hydrogen bond donors, and 78 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2aR,3aS,4S,4aR,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-9a,10a,11a,12,13,14,15a,17,18,18a,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,90,91,92,95,96,97-tritriacontahydroxy-a,2,6a,9,22,28,41,48,61,67,80,87-dodecaoxo-3a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-1a,3,5,5a,8,13a,23,27,35,42,44,47,62,66,74,81,83,86-octadecaoxanonadecacyclo[112.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,104.084,102.088,93.094,99.0107,112]icosahecta-1(16a),7a(8a),9a(10a),10,11a(12a),12,14,14a(15a),16,17a(18a),18,19a(75),20,20a(36),29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,88,90,92,94,96,98-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 72715578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).