(1R,6R,8R,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid
PubChem CID: 137652252
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| Compound Synonyms | CHEMBL4074821 |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1R,6R,8R,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C43H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYVNKGSRGPIYOB-PIIAFXBXSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -2.81 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.584 |
| Compound Name | (1R,6R,8R,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6467116000000015 |
| Inchi | InChI=1S/C43H70O15/c1-21(8-12-31(41(5,6)53)58-37-35(49)32(46)28(45)19-55-37)25-15-17-43(39(51)52)27-11-10-26-23(18-24(27)14-16-42(25,43)7)9-13-30(40(26,3)4)57-38-36(50)34(48)33(47)29(56-38)20-54-22(2)44/h9,21,24-38,45-50,53H,8,10-20H2,1-7H3,(H,51,52)/t21-,24-,25-,26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37+,38+,42-,43+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC[C@@H]5C(=CC[C@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C4)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients