[(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-10-acetyloxy-7,9,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
PubChem CID: 100998514
Connections displayed (default: 10).
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-10-acetyloxy-7,9,18-trihydroxy-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 | 0.8 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | APQLBUMPCVAYSP-JSIWZPPOSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.227 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.195 |
| Compound Name | [(1S,2S,5S,7R,8R,9S,10S,11R,15S,18R)-10-acetyloxy-7,9,18-trihydroxy-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 | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.848073600000001 |
| Inchi | InChI=1S/C24H34O8/c1-11-14-6-7-15-22-10-30-24(29,23(15,18(11)27)19(14)28)20(32-13(3)26)17(22)21(4,5)9-8-16(22)31-12(2)25/h14-20,27-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,18+,19+,20-,22+,23-,24+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2OC(=O)C)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5O)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Longituba (Plant) Rel Props:Source_db:cmaup_ingredients