[(1S,6S,8R,11S,17S,18R,19R,21S)-21-(2-hydroxypropan-2-yl)-1,3,12,12,17-pentamethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-20,24-dioxaheptacyclo[19.2.1.02,19.03,17.06,8.06,16.08,13]tetracosan-18-yl] acetate
PubChem CID: 24893576
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,6S,8R,11S,17S,18R,19R,21S)-21-(2-hydroxypropan-2-yl)-1,3,12,12,17-pentamethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-20,24-dioxaheptacyclo[19.2.1.02,19.03,17.06,8.06,16.08,13]tetracosan-18-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C37H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNDAONQOFISAOL-PFUKGYBLSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -4.496 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.257 |
| Compound Name | [(1S,6S,8R,11S,17S,18R,19R,21S)-21-(2-hydroxypropan-2-yl)-1,3,12,12,17-pentamethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-20,24-dioxaheptacyclo[19.2.1.02,19.03,17.06,8.06,16.08,13]tetracosan-18-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 662.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.152338199999999 |
| Inchi | InChI=1S/C37H58O10/c1-19(38)44-28-26-27(33(7)14-16-37(46-26,47-33)31(4,5)42)32(6)13-15-36-18-35(36)12-11-23(45-29-25(41)24(40)20(39)17-43-29)30(2,3)21(35)9-10-22(36)34(28,32)8/h20-29,39-42H,9-18H2,1-8H3/t20-,21?,22?,23+,24+,25-,26-,27?,28+,29+,32?,33+,34-,35-,36+,37+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2C([C@@]3(CC[C@](O2)(O3)C(C)(C)O)C)C4([C@@]1(C5CCC6[C@@]7([C@]5(C7)CC4)CC[C@@H](C6(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients