methyl (1R,4S,5S,6S,10R,11R,13R,16R,17S,18R)-11-acetyl-5,16-diacetyloxy-10-methyl-8,15-dioxo-3,7,14-trioxapentacyclo[8.7.1.01,13.04,17.06,18]octadecane-4-carboxylate
PubChem CID: 162999175
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,4S,5S,6S,10R,11R,13R,16R,17S,18R)-11-acetyl-5,16-diacetyloxy-10-methyl-8,15-dioxo-3,7,14-trioxapentacyclo[8.7.1.01,13.04,17.06,18]octadecane-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C24H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHUAIEAFPHHTPO-DVCOBEPXSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.091 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.217 |
| Compound Name | methyl (1R,4S,5S,6S,10R,11R,13R,16R,17S,18R)-11-acetyl-5,16-diacetyloxy-10-methyl-8,15-dioxo-3,7,14-trioxapentacyclo[8.7.1.01,13.04,17.06,18]octadecane-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.410851200000002 |
| Inchi | InChI=1S/C24H28O12/c1-9(25)12-6-13-23-8-32-24(21(30)31-5,18(23)16(20(29)35-13)33-10(2)26)19(34-11(3)27)15-17(23)22(12,4)7-14(28)36-15/h12-13,15-19H,6-8H2,1-5H3/t12-,13+,15-,16+,17+,18+,19-,22-,23+,24-/m0/s1 |
| Smiles | CC(=O)[C@@H]1C[C@@H]2[C@@]34CO[C@@]([C@@H]3[C@H](C(=O)O2)OC(=O)C)([C@H]([C@@H]5[C@@H]4[C@]1(CC(=O)O5)C)OC(=O)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients