(1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,8,17-tetrahydroxy-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: 101634584
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,8,17-tetrahydroxy-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 | -2.8 |
| Molecular Formula | C26H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXZXPYYKGQCDRO-CXGAXAQUSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -6.824 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.59 |
| Compound Name | (1S,4R,5R,6R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,8,17-tetrahydroxy-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 | 558.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3159774000000022 |
| Inchi | InChI=1S/C26H38O13/c1-8-4-11(37-22-18(31)17(30)15(28)12(6-27)38-22)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)16(29)21(34)39-13/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3/t9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,22-,23-,24-,25+,26+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Harmandiana (Plant) Rel Props:Source_db:cmaup_ingredients