[(1S,2S,5R,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
PubChem CID: 70698044
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| Compound Synonyms | CHEBI:67682, Q27136155 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5R,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Is Pains | False |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSANMXUGYAXKKD-XCVBNCFESA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1S,2S,5R,7R,8R,9S,10S,11R,15S,18R)-7,9,10,18-tetrahydroxy-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 | 408.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3540442000000006 |
| Inchi | InChI=1S/C22H32O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13+,14+,15-,16-,17-,18+,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@@H]([C@H]4O)C(=C)[C@H]5O)O)(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients