[(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13-acetyloxy-6,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 122187146
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| Compound Synonyms | CHEMBL3608828 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13-acetyloxy-6,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C34H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVFJADXUWLERQA-LUWARDELSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -4.14 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.957 |
| Compound Name | [(1R,3R,6S,8R,11R,12S,13R,14R,15R,16R,17R)-13-acetyloxy-6,17-dihydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.979747600000002 |
| Inchi | InChI=1S/C34H54O8/c1-18(35)40-25-26(30(7)14-13-24(42-30)29(5,6)39)32(9)23(38)16-34-17-33(34)15-12-22(37)28(3,4)20(33)10-11-21(34)31(32,8)27(25)41-19(2)36/h20-27,37-39H,10-17H2,1-9H3/t20-,21-,22-,23+,24+,25+,26+,27-,30-,31+,32+,33+,34-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]2([C@H]1OC(=O)C)C)(C)C)O)O)C)[C@@]6(CC[C@@H](O6)C(C)(C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients