[(10S,11S,12R,13R,15S)-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-[[(10S,11S,13S,14R,36R,37S,39R,56S,57R,63R)-4,5,6,19,20,21,24,25,29,30,31,37,46,47,50,51-hexadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57,63-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 162810369
Connections displayed (default: 10).
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| 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 | [(10S,11S,12R,13R,15S)-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-[[(10S,11S,13S,14R,36R,37S,39R,56S,57R,63R)-4,5,6,19,20,21,24,25,29,30,31,37,46,47,50,51-hexadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57,63-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C109H76O70 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZXLEDJTJMQVEQ-WNDGWTFOSA-N |
| Fcsp3 | 0.1651376146788991 |
| Logs | -2.928 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.837 |
| Compound Name | [(10S,11S,12R,13R,15S)-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-[[(10S,11S,13S,14R,36R,37S,39R,56S,57R,63R)-4,5,6,19,20,21,24,25,29,30,31,37,46,47,50,51-hexadecahydroxy-8,16,34,42,54,60-hexaoxo-11,57,63-tris[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-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)61(34)124)94(146)173-88-85-51(18-161-98(150)25-9-42(118)65(128)74(137)54(25)55-26(101(153)170-85)10-43(119)66(129)75(55)138)167-107(159)91(88)176-105(157)33-13-46(122)69(132)82(145)84(33)166-50-15-29-58(78(141)72(50)135)59-30-16-47(70(133)79(59)142)164-48-17-31(60(123)80(143)73(48)136)104(156)178-93-90(175-96(148)23-5-38(114)63(126)39(115)6-23)87-53(169-109(93)179-97(149)24-7-40(116)64(127)41(117)8-24)20-163-100(152)28-14-49(71(134)77(140)57(28)56-27(102(154)172-87)11-44(120)67(130)76(56)139)165-83-32(12-45(121)68(131)81(83)144)106(158)177-92-89(174-95(147)22-3-36(112)62(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-/m0/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(=C3O)O)O)OC3=C(C(=C5C(=C3)C(=O)O7)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