[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,6,8,10-tetraacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate
PubChem CID: 5321723
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | OMNNVOMKNSVSDZ-CSVVPJOYSA-N |
| Fcsp3 | 0.7666666666666667 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,6,8,10-tetraacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.278 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 612.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-5,6,8,10-tetraacetyloxy-2,4-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.695347800000002 |
| Inchi | InChI=1S/C30H44O13/c1-13-20(36)11-30(28(7,8)38)23(13)25(37)27(43-18(6)35)29(9)22(41-16(4)33)10-21(40-15(3)32)19(12-39-14(2)31)24(29)26(30)42-17(5)34/h19-22,24-27,36-38H,10-12H2,1-9H3/t19-,20+,21+,22+,24+,25-,26+,27+,29-,30+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)O |
| Xlogp | -0.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H44O13 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients