(1R,6R,11R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-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(8)-ene-12-carboxylic acid
PubChem CID: 137652139
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| Compound Synonyms | CHEMBL4077656 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,6R,11R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-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(8)-ene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C36H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVPLAIDMPUSMAU-IEBVPZKWSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.997 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.529 |
| Compound Name | (1R,6R,11R,12R,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-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(8)-ene-12-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4798692 |
| Inchi | InChI=1S/C36H60O10/c1-19(7-11-26(38)34(4,5)44)22-14-16-36(32(42)43)24-10-9-23-20(17-21(24)13-15-35(22,36)6)8-12-27(33(23,2)3)46-31-30(41)29(40)28(39)25(18-37)45-31/h19,21-22,24-31,37-41,44H,7-18H2,1-6H3,(H,42,43)/t19-,21-,22-,24-,25-,26+,27-,28-,29+,30-,31+,35-,36+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CCC4=C(C3)CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients