(1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol
PubChem CID: 44559566
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| Compound Synonyms | CHEMBL451943 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C36H58O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTKMWQFUPJEOER-UTAJMZNMSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -5.807 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.766 |
| Compound Name | (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.403394800000002 |
| Inchi | InChI=1S/C36H58O6/c1-29(2)18-21-20-12-13-23-33(9)16-15-24(37)30(3,4)22(33)14-17-34(23,10)35(20,11)27-28(42-32(7,8)41-27)36(21)19-39-31(5,6)40-26(36)25(29)38/h12,21-28,37-38H,13-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+,33-,34+,35-,36+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@@H]5[C@H]([C@]67[C@H]4CC([C@H]([C@@H]6OC(OC7)(C)C)O)(C)C)OC(O5)(C)C)C)C)(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Source_db:cmaup_ingredients