[(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,6-triacetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 10602392
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,6-triacetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFIFMJYWVUYCHB-OHXXAWQDSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.76 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.6 |
| Compound Name | [(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,3,6-triacetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.018832400000003 |
| Inchi | InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)19(33)10-20(36-14(3)30)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-23,25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,25+,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)OC(=O)C)O)C)C(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Gesneroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients