[(1S,2R,4S,6S,9S,10S,11S,13S,15R)-2,11,15-triacetyloxy-5,5,9-trimethyl-14-methylidene-3-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 10839642
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| Topological Polar Surface Area | 122.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,4S,6S,9S,10S,11S,13S,15R)-2,11,15-triacetyloxy-5,5,9-trimethyl-14-methylidene-3-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOVABTAYMLCRNI-CNEKVFIFSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.744 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.576 |
| Compound Name | [(1S,2R,4S,6S,9S,10S,11S,13S,15R)-2,11,15-triacetyloxy-5,5,9-trimethyl-14-methylidene-3-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.329138600000002 |
| Inchi | InChI=1S/C28H38O9/c1-13-18-11-19(34-14(2)29)22-27(8)10-9-20(35-15(3)30)26(6,7)23(27)21(33)25(37-17(5)32)28(22,12-18)24(13)36-16(4)31/h18-20,22-25H,1,9-12H2,2-8H3/t18-,19+,20+,22+,23-,24-,25+,27+,28+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@]3([C@@H](C4=C)OC(=O)C)[C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)OC(=O)C)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