16,23-Oxidoalisol B
PubChem CID: 9847547
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| Compound Synonyms | 16,23-Oxidoalisol B, 169326-06-1, CHEMBL4567829, BDBM50528866, AKOS040763059, CS-0137875, (1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]henicos-9-en-17-one, (1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-Dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2R,4S,6S,8R,12S,13S,14S,19R)-6-[(2R)-3,3-dimethyloxiran-2-yl]-12-hydroxy-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-9-en-17-one |
| Prediction Hob | 1.0 |
| Target Id | NPT540 |
| Xlogp | 4.5 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMEUSLGYHAOCDR-SLGDLKFASA-N |
| Fcsp3 | 0.9 |
| Logs | -5.538 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.18 |
| Compound Name | 16,23-Oxidoalisol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.546202800000002 |
| Inchi | InChI=1S/C30H46O4/c1-16-13-19(25-27(4,5)34-25)33-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/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]6C(O6)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients