(1R,2S,5S,8S,9S,10S,11R,13S,16R,18R)-10,13,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 14396787
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,5S,8S,9S,10S,11R,13S,16R,18R)-10,13,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRSSPTVTCWITTC-UDCQSWCZSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.952 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.284 |
| Compound Name | (1R,2S,5S,8S,9S,10S,11R,13S,16R,18R)-10,13,16,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3074156 |
| Inchi | InChI=1S/C20H28O6/c1-8-9-4-5-10-19-7-6-11(21)18(2,3)13(19)12(22)16(26-17(19)25)20(10,14(8)23)15(9)24/h9-13,15-17,21-22,24-25H,1,4-7H2,2-3H3/t9-,10-,11-,12-,13+,15+,16+,17+,19+,20-/m0/s1 |
| Smiles | CC1([C@H](CC[C@]23[C@@H]1[C@@H]([C@H]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)O[C@H]3O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients