[(1S,2S,3S,5R,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,2'-oxirane]-3-yl] acetate
PubChem CID: 162663586
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| Compound Synonyms | CHEMBL4780191 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3S,5R,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,2'-oxirane]-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHIANNOVBGYJTH-VNLRCSEISA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.248 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.151 |
| Compound Name | [(1S,2S,3S,5R,6R,8R,9S,13R,14S,15R)-13,14-dihydroxy-16,16-dimethyl-7-oxospiro[10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecane-6,2'-oxirane]-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5857396000000006 |
| Inchi | InChI=1S/C22H28O8/c1-9(23)28-11-7-10-15-21(16(25)20(10)8-27-20)12(11)19-6-4-5-18(2,3)13(19)14(24)22(21,26)30-17(19)29-15/h10-15,17,24,26H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,15+,17?,19-,20+,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(OC6O3)O)O)(C)C)C(=O)[C@]27CO7 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients