(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
PubChem CID: 162906717
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C40H64O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNTWYWKENZSIGV-KXGYISDQSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.535 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.363 |
| Compound Name | (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.43 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.800315600000004 |
| Inchi | InChI=1S/C40H64O14/c1-17-12-20-30(35(4,5)48)54-40(53-20)29(17)37(7)23(43)13-39-16-38(39)11-10-24(34(2,3)21(38)8-9-22(39)36(37,6)33(40)47)51-32-27(46)28(19(42)15-50-32)52-31-26(45)25(44)18(41)14-49-31/h17-33,41-48H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22+,23-,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,36-,37-,38-,39+,40+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)C)O2)C(C)(C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dicranopteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pholidota Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Phytolacca Dioica (Plant) Rel Props:Source_db:cmaup_ingredients