2beta,23-Dihydroxyacacic acid lactone
PubChem CID: 44584183
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| Compound Synonyms | CHEMBL456943, 2beta,23-dihydroxyacacic acid lactone |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,4S,5R,8R,9R,10R,11S,13R,14R,18R,21S)-2,10,11-trihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIAAIAAZKPRCJO-AUNCNNHTSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.481 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.677 |
| Compound Name | 2beta,23-Dihydroxyacacic acid lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.486290400000002 |
| Inchi | InChI=1S/C30H46O6/c1-25(2)11-17-16-7-8-20-26(3)12-18(32)23(34)27(4,15-31)19(26)9-10-28(20,5)29(16,6)13-21(33)30(17)14-22(25)36-24(30)35/h7,17-23,31-34H,8-15H2,1-6H3/t17-,18+,19-,20-,21+,22+,23+,26+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@@H]([C@]56[C@@H]4CC([C@H](C5)OC6=O)(C)C)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients