[(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: 71714461
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2375778 |
|---|---|
| Topological Polar Surface Area | 1300.0 |
| Hydrogen Bond Donor Count | 42.0 |
| Heavy Atom Count | 201.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(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 |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C123H84O78 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRLUTLAAIGZFCO-NSGUDPGQSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -3.497 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.875 |
| Compound Name | [(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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2809.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2808.26 |
| Hydrogen Bond Acceptor Count | 78.0 |
| Molecular Weight | 2809.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -21.465714683582018 |
| Inchi | InChI=1S/C123H84O78/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/t61-,62-,63-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]([C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O[C@H]6OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O[C@@H]2[C@H]([C@H]4[C@@H](COC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)O[C@H]2OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 23.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients