(1R,6R,8S,11R,12R,15R,16R)-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid
PubChem CID: 137656512
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| Compound Synonyms | CHEMBL4104826 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1R,6R,8S,11R,12R,15R,16R)-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C41H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTTFRDBEBPLDJB-HHWQCFJNSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -2.82 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.472 |
| Compound Name | (1R,6R,8S,11R,12R,15R,16R)-15-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 785.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.505482200000003 |
| Inchi | InChI=1S/C41H68O14/c1-20(7-11-29(39(4,5)51)55-35-33(47)30(44)26(43)19-52-35)23-14-16-41(37(49)50)25-10-9-24-21(17-22(25)13-15-40(23,41)6)8-12-28(38(24,2)3)54-36-34(48)32(46)31(45)27(18-42)53-36/h8,20,22-36,42-48,51H,7,9-19H2,1-6H3,(H,49,50)/t20-,22-,23-,24+,25-,26+,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,40-,41+/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)CO)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