[(1S,2S,5R,7R,8S,9S,10S,11R)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
PubChem CID: 101735665
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5R,7R,8S,9S,10S,11R)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZYJKMVOFGDOJO-MIXYKHQDSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -4.757 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.217 |
| Compound Name | [(1S,2S,5R,7R,8S,9S,10S,11R)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9674092000000023 |
| Inchi | InChI=1S/C26H36O8/c1-13-17-7-8-18-24-12-31-26(30,25(18,11-17)21(13)33-15(3)28)22(34-16(4)29)20(24)23(5,6)10-9-19(24)32-14(2)27/h17-22,30H,1,7-12H2,2-6H3/t17-,18+,19?,20-,21-,22+,24-,25+,26-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@@]3(CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O)C(CCC2(C)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Oresbia (Plant) Rel Props:Source_db:cmaup_ingredients