(3R,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,6,9a-triol
PubChem CID: 334777
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| Compound Synonyms | NSC341591, 80243-68-1, DTXSID10319190, NSC-341591, DOLASTA-1 (15), 4,9,14-TRIHYDROXY B704730 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,6,9a-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BHLWYXNPQWHDHX-WKWVNEEDSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.059 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.182 |
| Compound Name | (3R,5aS,6S,9aR,10aS)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,5,6,7,8,10-hexahydro-1H-benzo[f]azulene-3,6,9a-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1973325999999997 |
| Inchi | InChI=1S/C20H32O3/c1-13(2)19(22)11-10-17(4)12-20(23)14(3)6-7-16(21)18(20,5)9-8-15(17)19/h8,13,16,21-23H,3,6-7,9-12H2,1-2,4-5H3/t16-,17-,18-,19+,20+/m0/s1 |
| Smiles | CC(C)[C@@]1(CC[C@@]2(C1=CC[C@]3([C@H](CCC(=C)[C@@]3(C2)O)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients