[(2S,3R,4S,5S,6S)-3-hydroxy-4,5-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate
PubChem CID: 102112543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6S)-3-hydroxy-4,5-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C34H48O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRDWYCSWUMQZMG-AFEHOZQFSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.326 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.445 |
| Compound Name | [(2S,3R,4S,5S,6S)-3-hydroxy-4,5-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -5.4976314 |
| Inchi | InChI=1S/C34H48O11/c1-20(13-9-15-22(3)17-35)11-7-8-12-21(2)14-10-16-23(4)32(41)45-34-28(37)25(6)24(5)27(44-34)19-42-33-31(40)30(39)29(38)26(18-36)43-33/h7-17,24-31,33-34,36-40H,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15+,23-16+/t24-,25-,26+,27+,28+,29+,30-,31+,33+,34-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=O)/C)/C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients