[(2S,5S,7R,8S,9R,10S,11R)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID: 5318554
Connections displayed (default: 10).
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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 | 7.0 |
| Iupac Name | [(2S,5S,7R,8S,9R,10S,11R)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWDYYGVDUQUMET-JFMDDXHDSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -4.712 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.011 |
| Compound Name | [(2S,5S,7R,8S,9R,10S,11R)-7,10-diacetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-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/c1-13-17-10-18(32-14(2)27)19-24-9-7-8-23(5,6)20(24)22(34-16(4)29)26(30,31-12-24)25(19,11-17)21(13)33-15(3)28/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]2C(CCCC23CO[C@@]1([C@]45[C@H]3C(C[C@H](C4)C(=C)[C@H]5OC(=O)C)OC(=O)C)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Ternifolius (Plant) Rel Props:Source_db:cmaup_ingredients