[(2R,3R,4R,5R,6R)-6-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID: 132487955
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| Compound Synonyms | CHEMBL4648673 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C40H62O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILWYNBCSVAHOAT-WOJMZVNRSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 9.0 |
| Compound Name | [(2R,3R,4R,5R,6R)-6-[[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-8-[(1R)-1-acetyloxy-2-hydroxy-2-methylpropyl]-10,11-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-18-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.419 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 750.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 750.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.451522600000004 |
| Inchi | InChI=1S/C40H62O13/c1-19-16-22(31(35(6,7)47)50-21(3)43)53-40(48)30(19)36(8)14-15-39-18-38(39)13-12-26(34(4,5)24(38)10-11-25(39)37(36,9)33(40)46)52-32-28(45)27(44)29(49-20(2)42)23(17-41)51-32/h11,19,22-24,26-33,41,44-48H,10,12-18H2,1-9H3/t19-,22-,23-,24+,26+,27-,28-,29+,30-,31-,32+,33-,36-,37-,38-,39+,40-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)OC(=O)C)O)O)C)O)[C@H](C(C)(C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients