[(18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
PubChem CID: 5315595
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | PNGGBDIIVKKALA-LLLCQXNSSA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | [(18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(18S,19R)-13,16,17-trihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.0051729333333346 |
| Inchi | InChI=1S/C22H28O8/c1-9(23)29-18-16-15-11(7-13-10(5-6-28-13)14(15)19(26)30-16)21(4)17(25)12(24)8-20(2,3)22(18,21)27/h5-6,11-12,14-18,24-25,27H,7-8H2,1-4H3/t11?,12?,14?,15-,16?,17?,18?,21+,22?/m1/s1 |
| Smiles | CC(=O)OC1C2[C@@H]3C(CC4=C(C3C(=O)O2)C=CO4)[C@@]5(C1(C(CC(C5O)O)(C)C)O)C |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H28O8 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients