(1R,5R,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one
PubChem CID: 71745898
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| Compound Synonyms | CHEMBL2407382 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,5R,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJPKXOZQNNGBRA-NLZXPPLBSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.718 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.499 |
| Compound Name | (1R,5R,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-2-en-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2902226000000003 |
| Inchi | InChI=1S/C20H26O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h5,11,13-14,16,21,23-24H,1,4,6-9H2,2-3H3/t11-,13+,14-,16+,18-,19+,20+/m1/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45C2=CC[C@H](C4)C(=C)C5=O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients