[(1S,3R,6S,8R,11R,12S,13R,14R,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 122187147
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| Compound Synonyms | CHEMBL3608830 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | WLWKLTIIRAWGET-VVCIEKHWSA-N |
| Fcsp3 | 0.972972972972973 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | [(1S,3R,6S,8R,11R,12S,13R,14R,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.419 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 664.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,3R,6S,8R,11R,12S,13R,14R,15R,16R)-14-hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-13-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.9602374 |
| Inchi | InChI=1S/C37H60O10/c1-19(38)45-29-27(42)28(34(7)13-11-24(47-34)32(4,5)43)33(6)15-16-37-18-36(37)14-12-23(46-30-26(41)25(40)20(39)17-44-30)31(2,3)21(36)9-10-22(37)35(29,33)8/h20-30,39-43H,9-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+,33-,34+,35-,36-,37+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@@H]([C@@]2([C@@]1([C@@H]3CC[C@@H]4[C@@]5([C@]3(C5)CC2)CC[C@@H](C4(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)[C@@]7(CC[C@@H](O7)C(C)(C)O)C)O |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C37H60O10 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients