[(10R,11S,12R,13S,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,12R,14R,15R,37R,38S,40R,57R,58S,64S)-4,5,6,20,21,22,25,26,30,31,32,38,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-12,58,64-tris[(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: 162807780
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 1170.0 |
|---|---|
| Hydrogen Bond Donor Count | 38.0 |
| Heavy Atom Count | 179.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(10R,11S,12R,13S,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,12R,14R,15R,37R,38S,40R,57R,58S,64S)-4,5,6,20,21,22,25,26,30,31,32,38,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-12,58,64-tris[(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 |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C109H76O70 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDZNUAALMQWYLV-UNAHEVRUSA-N |
| Fcsp3 | 0.1651376146788991 |
| Logs | -2.773 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.657 |
| Compound Name | [(10R,11S,12R,13S,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,12R,14R,15R,37R,38S,40R,57R,58S,64S)-4,5,6,20,21,22,25,26,30,31,32,38,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-12,58,64-tris[(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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2505.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2504.24 |
| Hydrogen Bond Acceptor Count | 70.0 |
| Molecular Weight | 2505.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -17.568527500558623 |
| Inchi | InChI=1S/C109H76O70/c110-34-1-21(2-35(111)60(34)124)94(146)173-88-85-51(18-161-98(150)25-9-42(118)64(128)73(137)54(25)55-26(101(153)170-85)10-43(119)65(129)74(55)138)167-107(159)91(88)176-104(156)32-13-46(122)68(132)80(144)83(32)165-49-16-29-58(77(141)71(49)135)59-30-17-50(72(136)78(59)142)166-84-33(14-47(123)69(133)81(84)145)106(158)178-93-90(175-96(148)23-5-38(114)62(126)39(115)6-23)87-53(169-109(93)179-97(149)24-7-40(116)63(127)41(117)8-24)20-163-100(152)28-15-48(70(134)76(140)57(28)56-27(102(154)172-87)11-44(120)66(130)75(56)139)164-82-31(12-45(121)67(131)79(82)143)105(157)177-92-89(174-95(147)22-3-36(112)61(125)37(113)4-22)86(171-103(30)155)52(168-108(92)160)19-162-99(29)151/h1-17,51-53,85-93,107-145,159-160H,18-20H2/t51-,52-,53-,85-,86-,87-,88+,89+,90+,91-,92-,93-,107+,108+,109-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]7[C@@H]([C@H]([C@H](O6)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C2C(=C9)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C3=CC(=C(C(=C3OC3=C(C(=C5C(=C3)C(=O)O7)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C3=CC(=C(C(=C32)O)O)O)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)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 21.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients