(1R,4R,5R,6S,7R,8S,11R,13S,16S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
PubChem CID: 102017603
Connections displayed (default: 10).
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| Topological Polar Surface Area | 236.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1R,4R,5R,6S,7R,8S,11R,13S,16S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C26H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXBQHLKUFHKBNN-LVIKPBPKSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -2.907 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.534 |
| Compound Name | (1R,4R,5R,6S,7R,8S,11R,13S,16S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7536712000000021 |
| Inchi | InChI=1S/C26H38O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,9-19,21-22,27-33,35-36H,5-7H2,1-3H3/t9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@]2([C@@H]3[C@@]4([C@@H](C[C@@H]5[C@]3([C@]1([C@@H](C(=O)O5)O)O)CO2)C(=C[C@@H]([C@H]4O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients