Alisol F 24-acetate
PubChem CID: 76310823
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| Compound Synonyms | Alisol F 24-acetate, 443683-76-9, CHEMBL3121590, [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate, BDBM50528863, AKOS032946078, HY-107315, CS-0027975, (24R)-24-acetoxy-11beta, 25-dihydroxy-16beta,23beta-epoxyprotost-13(17)-en-3-one |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R)-2-hydroxy-1-[(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-6-yl]-2-methylpropyl] acetate |
| Prediction Hob | 0.0 |
| Target Id | NPT540 |
| Xlogp | 4.1 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFWYQAKZMXFEFB-XKFNBYHKSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.519 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.475 |
| Compound Name | Alisol F 24-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.455925200000002 |
| Inchi | InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](O[C@@H]2C1=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(C2)C)C)(C)C)C)O)[C@H](C(C)(C)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients