(1S,1'S,4S,4'R,8R,8'R,9R,9'R,12S,12'S,13S,13'S,14S,14'S,16S,16'S,20S)-9,9',14,14'-tetrahydroxy-7,7,7',7'-tetramethylspiro[3,10,21-trioxahexacyclo[14.6.1.01,13.04,12.08,12.017,22]tricos-17(22)-ene-20,17'-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane]-2,2',18'-trione
PubChem CID: 162907389
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1S,1'S,4S,4'R,8R,8'R,9R,9'R,12S,12'S,13S,13'S,14S,14'S,16S,16'S,20S)-9,9',14,14'-tetrahydroxy-7,7,7',7'-tetramethylspiro[3,10,21-trioxahexacyclo[14.6.1.01,13.04,12.08,12.017,22]tricos-17(22)-ene-20,17'-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane]-2,2',18'-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C40H52O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZQMRHIZWDWDLP-BLGOTVAGSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.081 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.35 |
| Compound Name | (1S,1'S,4S,4'R,8R,8'R,9R,9'R,12S,12'S,13S,13'S,14S,14'S,16S,16'S,20S)-9,9',14,14'-tetrahydroxy-7,7,7',7'-tetramethylspiro[3,10,21-trioxahexacyclo[14.6.1.01,13.04,12.08,12.017,22]tricos-17(22)-ene-20,17'-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane]-2,2',18'-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.625532800000004 |
| Inchi | InChI=1S/C40H52O12/c1-34(2)8-6-22-38(15-48-29(43)26(34)38)24-20(41)11-17-13-36(24,32(46)50-22)28-19(17)5-10-40(52-28)18-12-21(42)25-37(14-18,31(40)45)33(47)51-23-7-9-35(3,4)27-30(44)49-16-39(23,25)27/h17-18,20-27,29-30,41-44H,5-16H2,1-4H3/t17-,18-,20+,21+,22+,23-,24-,25-,26-,27-,29-,30-,36+,37+,38+,39+,40+/m1/s1 |
| Smiles | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C6=C5CC[C@]7(O6)[C@@H]8C[C@@H]([C@@H]9[C@@](C8)(C7=O)C(=O)O[C@H]1[C@@]93CO[C@H]([C@@H]3C(CC1)(C)C)O)O)C(=O)O2)O)C |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients