[(1R,2R,4R,5R,6S,7S,8R,9S,10R,11S,12S,13S,14R,24R)-7,8,9,10,11-pentahydroxy-2,12,14-trimethyl-4-prop-1-en-2-yl-23,25,26-trioxahexacyclo[11.10.1.14,22.15,22.01,6.010,24]hexacosan-8-yl]methyl benzoate
PubChem CID: 71601112
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2376810 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2R,4R,5R,6S,7S,8R,9S,10R,11S,12S,13S,14R,24R)-7,8,9,10,11-pentahydroxy-2,12,14-trimethyl-4-prop-1-en-2-yl-23,25,26-trioxahexacyclo[11.10.1.14,22.15,22.01,6.010,24]hexacosan-8-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C37H52O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUKFFCSAEKBDJN-OOOKLGDUSA-N |
| Fcsp3 | 0.7567567567567568 |
| Logs | -3.709 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.15 |
| Compound Name | [(1R,2R,4R,5R,6S,7S,8R,9S,10R,11S,12S,13S,14R,24R)-7,8,9,10,11-pentahydroxy-2,12,14-trimethyl-4-prop-1-en-2-yl-23,25,26-trioxahexacyclo[11.10.1.14,22.15,22.01,6.010,24]hexacosan-8-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.581008685106386 |
| Inchi | InChI=1S/C37H52O10/c1-20(2)34-18-22(4)37-26-29(39)33(42,19-44-31(40)24-15-11-9-12-16-24)32(41)36(43)27(37)25(23(5)28(36)38)21(3)14-10-7-6-8-13-17-35(46-34,47-37)45-30(26)34/h9,11-12,15-16,21-23,25-30,32,38-39,41-43H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26+,27-,28+,29+,30-,32-,33-,34-,35?,36-,37-/m1/s1 |
| Smiles | C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@@H]([C@@]([C@H]([C@]6([C@@H]([C@@H]1[C@@H]([C@@H]6O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)(COC(=O)C7=CC=CC=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients