[(1aS,2aS,3aR,4S,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-8a,9a,10a,12,13,14,14a,17,17a,18,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,89,90,91,94,95,96-tritriacontahydroxy-2,5a,9,22,28,41,48,61,67,80,86,99-dodecaoxo-2a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-a,3,4a,5,8,12a,23,27,35,42,44,47,62,66,74,81,83,85-octadecaoxanonadecacyclo[111.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,103.084,101.087,92.093,98.0106,111]nonadecahecta-1(15a),6a(7a),8a(9a),10,10a(11a),12,13a(14a),14,16,16a(17a),18,18a(75),19a(36),20,29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,87,89,91,93,95,97-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 155555351
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4552209 |
|---|---|
| Topological Polar Surface Area | 1300.0 |
| Hydrogen Bond Donor Count | 42.0 |
| Heavy Atom Count | 200.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1aS,2aS,3aR,4S,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-8a,9a,10a,12,13,14,14a,17,17a,18,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,89,90,91,94,95,96-tritriacontahydroxy-2,5a,9,22,28,41,48,61,67,80,86,99-dodecaoxo-2a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-a,3,4a,5,8,12a,23,27,35,42,44,47,62,66,74,81,83,85-octadecaoxanonadecacyclo[111.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,103.084,101.087,92.093,98.0106,111]nonadecahecta-1(15a),6a(7a),8a(9a),10,10a(11a),12,13a(14a),14,16,16a(17a),18,18a(75),19a(36),20,29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,87,89,91,93,95,97-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C122H82O78 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTVHSBUECOEPGS-UAFRVZNXSA-N |
| Fcsp3 | 0.1393442622950819 |
| Logs | -3.206 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.372 |
| Compound Name | [(1aS,2aS,3aR,4S,6R,24R,25S,26R,43S,45R,63R,64S,65R,82S,84R)-8a,9a,10a,12,13,14,14a,17,17a,18,19,31,32,33,37,38,51,52,53,56,57,58,70,71,72,76,77,89,90,91,94,95,96-tritriacontahydroxy-2,5a,9,22,28,41,48,61,67,80,86,99-dodecaoxo-2a,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-a,3,4a,5,8,12a,23,27,35,42,44,47,62,66,74,81,83,85-octadecaoxanonadecacyclo[111.2.2.136,40.175,79.04,26.06,24.010,15.016,21.029,34.043,65.045,63.049,54.055,60.068,73.082,103.084,101.087,92.093,98.0106,111]nonadecahecta-1(15a),6a(7a),8a(9a),10,10a(11a),12,13a(14a),14,16,16a(17a),18,18a(75),19a(36),20,29,31,33,37,39,49,51,53,55,57,59,68,70,72,76,78,87,89,91,93,95,97-hexatriacontaen-25-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2795.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2794.24 |
| Hydrogen Bond Acceptor Count | 78.0 |
| Molecular Weight | 2795.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -21.437103999999927 |
| Inchi | InChI=1S/C122H82O78/c123-39-1-24(2-40(124)68(39)142)104(165)189-97-95-60(22-180-110(171)30-13-47(131)73(147)82(156)62(30)64-32(112(173)187-95)15-49(133)75(149)84(64)158)184-119-100(97)193-116(177)36-19-53(137)79(153)88(162)91(36)182-58-11-28(7-45(129)71(58)145)108(169)197-120-101(98(190-105(166)25-3-41(125)69(143)42(126)4-25)96-61(185-120)23-181-111(172)31-14-48(132)74(148)83(157)63(31)65-33(113(174)188-96)16-50(134)76(150)85(65)159)194-117(178)37-20-54(138)80(154)89(163)92(37)183-59-12-29(8-46(130)72(59)146)109(170)198-121-102(195-118(179)38-21-55(139)81(155)90(164)93(38)186-94-56(140)9-27(10-57(94)141)107(168)196-119)99(191-106(167)26-5-43(127)70(144)44(128)6-26)103-122(200-121)199-115(176)35-18-52(136)78(152)87(161)67(35)66-34(114(175)192-103)17-51(135)77(151)86(66)160/h1-21,60-61,95-103,119-164H,22-23H2/t60-,61-,95-,96-,97+,98+,99-,100-,101-,102-,103+,119+,120+,121-,122+/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](O[C@H]6OC(=O)C8=CC(=C(C(=C8)OC9=C(C(=C(C=C9C(=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(=C2C2=C(C(=C(C=C2C(=O)O7)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 | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients