[(3R,4R,5R,6S)-6-[[(1R,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID: 46881248
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1077043 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(3R,4R,5R,6S)-6-[[(1R,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C40H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVUVHPBFGDENAV-ICPBGQLCSA-N |
| Fcsp3 | 0.95 |
| Logs | -4.17 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.92 |
| Compound Name | [(3R,4R,5R,6S)-6-[[(1R,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 702.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.169641200000001 |
| Inchi | InChI=1S/C40H62O10/c1-20-16-24-23(35(6,7)49-22(3)42)17-40(50-24)31(20)36(8)14-15-39-19-38(39)13-12-28(48-32-30(44)29(43)25(18-46-32)47-21(2)41)34(4,5)26(38)10-11-27(39)37(36,9)33(40)45/h20,23-33,43-45H,10-19H2,1-9H3/t20-,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](C[C@]3([C@H]1[C@]4(CC[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)OC(=O)C)O)O)C)O2)C(C)(C)OC(=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients