(1R,6R,8S,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid
PubChem CID: 137645520
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| Compound Synonyms | CHEMBL4081922 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,6R,8S,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3-ene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C38H62O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLLLCQYRBUTFIL-JQIZNACFSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.149 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.109 |
| Compound Name | (1R,6R,8S,11R,12R,15R,16R)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-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 | 694.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.429 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 694.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.923498600000001 |
| Inchi | InChI=1S/C38H62O11/c1-20(8-12-28(40)36(5,6)46)24-15-17-38(34(44)45)26-11-10-25-22(18-23(26)14-16-37(24,38)7)9-13-29(35(25,3)4)49-33-32(43)31(42)30(41)27(48-33)19-47-21(2)39/h9,20,23-33,40-43,46H,8,10-19H2,1-7H3,(H,44,45)/t20-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,37-,38+/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]2CC[C@H]4C(=CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C3)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