(1S,1'S,4S,4'S,6S,7'R,8R,9R,10'S,12S,13S,13'S,14'S,15'R,16R,17S,17'S,25'R)-6,9,15'-trihydroxy-7,7,7'-trimethylspiro[3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-17,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2,2',18-trione
PubChem CID: 44557720
Connections displayed (default: 10).
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| Topological Polar Surface Area | 167.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1S,1'S,4S,4'S,6S,7'R,8R,9R,10'S,12S,13S,13'S,14'S,15'R,16R,17S,17'S,25'R)-6,9,15'-trihydroxy-7,7,7'-trimethylspiro[3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-17,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2,2',18-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C40H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNVZLPATTUHFSQ-XMTGFYARSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S,1'S,4S,4'S,6S,7'R,8R,9R,10'S,12S,13S,13'S,14'S,15'R,16R,17S,17'S,25'R)-6,9,15'-trihydroxy-7,7,7'-trimethylspiro[3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-17,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2,2',18-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.33 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 722.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 722.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.581533600000002 |
| Inchi | InChI=1S/C40H50O12/c1-34(2)22(42)11-24-38(15-47-29(43)26(34)38)21-5-4-18-13-36(21,32(45)51-24)31(44)40(18)9-6-19-17-10-20(41)25-37(12-17,28(19)52-40)33(46)50-23-7-8-35(3)14-48-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-43H,4-16H2,1-3H3/t17-,18-,20-,21-,22+,23+,24+,25-,26-,27-,29-,30+,35+,36+,37+,38-,39+,40+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C7=C6CC[C@]8(O7)[C@@H]9CC[C@@H]1[C@@](C9)(C8=O)C(=O)O[C@@H]2[C@@]11CO[C@H]([C@@H]1C([C@H](C2)O)(C)C)O)C(=O)O3)O |
| 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