[(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,13,20,20-hexamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-9-yl]methyl acetate
PubChem CID: 122189261
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| Compound Synonyms | CHEMBL3613715 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,13,20,20-hexamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-9-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C38H60O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBWXRMCMYHYMRZ-PKOLGPRMSA-N |
| Fcsp3 | 0.9210526315789472 |
| Logs | -5.094 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.76 |
| Compound Name | [(1S,2S,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-4,5,9,13,20,20-hexamethyl-10-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-9-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.424 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.424 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 660.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.562211800000004 |
| Inchi | InChI=1S/C38H60O9/c1-21-28(41)29(42)30(43)31(46-21)47-27-11-12-33(5)23(34(27,6)19-44-22(2)39)9-13-35(7)24(33)10-14-38-25-17-32(3,4)15-16-37(25,20-45-38)26(40)18-36(35,38)8/h10,14,21,23-31,40-43H,9,11-13,15-20H2,1-8H3/t21-,23-,24-,25-,26+,27+,28+,29+,30-,31+,33+,34+,35-,36+,37-,38+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)COC(=O)C)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients