Calenduloside E, Monomethyl ester
PubChem CID: 14314623
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| Compound Synonyms | Calenduloside E, Monomethyl ester, DTXSID601338016, 51724-38-0 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C37H58O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLFVAHQBFNVLPJ-VAYXFIKJSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -4.421 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.56 |
| Compound Name | Calenduloside E, Monomethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.408 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.459794800000003 |
| Inchi | InChI=1S/C37H58O9/c1-32(2)15-17-37(31(42)43)18-16-35(6)20(21(37)19-32)9-10-23-34(5)13-12-24(33(3,4)22(34)11-14-36(23,35)7)45-30-27(40)25(38)26(39)28(46-30)29(41)44-8/h9,21-28,30,38-40H,10-19H2,1-8H3,(H,42,43)/t21-,22-,23+,24-,25-,26-,27+,28-,30+,34-,35+,36+,37-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Armata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Algida (Plant) Rel Props:Source_db:cmaup_ingredients