Rabdoternin C
PubChem CID: 44445759
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| Compound Synonyms | rabdoternin C, 128887-82-1, [(1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate, ((1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-10-yl) acetate, (1R,2S,5S,7R,8S,9S,10S,11R,18R)-10-(Acetyloxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo(7.6.2.1,.0,.0,)octadecan-7-yl acetic acid, (1R,2S,5S,7R,8S,9S,10S,11R,18R)-10-(Acetyloxy)-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1,.0,.0,]octadecan-7-yl acetic acid, CHEMBL253550, AKOS040736048 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5S,7R,8R,9R,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPDVFDNDMSYUSR-WLMSFTOLSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.236 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.074 |
| Compound Name | Rabdoternin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.593079800000001 |
| Inchi | InChI=1S/C24H34O7/c1-12-15-7-8-16-22-10-6-9-21(4,5)17(22)20(31-14(3)26)24(28,29-11-22)23(16,18(15)27)19(12)30-13(2)25/h15-20,27-28H,1,6-11H2,2-5H3/t15-,16-,17+,18+,19+,20-,22+,23+,24-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@@]1([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)[C@H]5OC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (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 Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients