[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxy-2-[[(1S,2S,20S,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy]benzoate
PubChem CID: 163192091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 888.0 |
|---|---|
| Hydrogen Bond Donor Count | 30.0 |
| Heavy Atom Count | 134.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxy-2-[[(1S,2S,20S,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy]benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C82H52O52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMTRLZLCNOUQLK-RAMHXACQSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -6.337 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.365 |
| Compound Name | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxy-2-[[(1S,2S,20S,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy]benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1868.14 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1868.14 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 1869.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.327092483582096 |
| Inchi | InChI=1S/C82H52O52/c83-19-1-11-29(50(98)42(19)90)31-13(3-21(85)44(92)52(31)100)75(116)129-67-28(10-124-73(11)114)127-82(71-70(67)131-76(117)14-4-22(86)45(93)53(101)32(14)33-15(77(118)133-71)5-23(87)46(94)54(33)102)134-79(120)18-7-25(89)48(96)64(112)65(18)125-26-8-17-34(56(104)49(26)97)30-12(2-20(84)43(91)51(30)99)72(113)123-9-27-66(128-78(17)119)69-68-61(109)41-40(81(122)130-68)38(59(107)63(111)60(41)108)37-39(80(121)132-69)36(57(105)62(110)58(37)106)35-16(74(115)126-27)6-24(88)47(95)55(35)103/h1-8,27-28,61,66-71,82-112H,9-10H2/t27-,28+,61+,66-,67+,68-,69+,70-,71+,82-/m0/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@H]7[C@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C4C(=C(C(=C2O)O)O)C2=C5C(=C(C(=C2O)O)O)[C@H]([C@@H]([C@@H]7OC4=O)OC5=O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 18.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clusia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Davallia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Senegalia Pennata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients