Goyaglycoside D
PubChem CID: 44445564
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| Compound Synonyms | Goyaglycoside D, CHEMBL399972 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C38H62O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYKQEJLWLRMCRC-MTTTWNDTSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -5.047 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.253 |
| Compound Name | Goyaglycoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.439 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 662.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.600511000000004 |
| Inchi | InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32?,35-,36+,37+,38-/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)OC4OC)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients