Rabdoternin A
PubChem CID: 70698010
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| Compound Synonyms | Rabdoternin A, CHEBI:67679, Q27136151 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | DWBNAAUVBIEEOE-PGBLAOAPSA-N |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | Rabdoternin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5R,7R,8R,9S,10S,11R,18R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.5216156000000005 |
| Inchi | InChI=1S/C20H28O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-15,21-23,25H,1,4-8H2,2-3H3/t10-,11+,12-,13-,14-,15+,18-,19+,20-/m1/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@@H]([C@H]4O)C(=C)[C@H]5O)(OC3=O)O)O)C |
| Xlogp | 0.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H28O6 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients