[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl (2E,4E)-deca-2,4-dienoate
PubChem CID: 72188654
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| Compound Synonyms | CHEMBL2376824 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl (2E,4E)-deca-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C37H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGZZGUNAJRVNQJ-UINOGJBISA-N |
| Fcsp3 | 0.6486486486486487 |
| Logs | -4.044 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.546 |
| Compound Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl (2E,4E)-deca-2,4-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.819709485106385 |
| Inchi | InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,39-43H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37?/m0/s1 |
| Smiles | CCCCC/C=C/C=C/C(=O)OC[C@]1([C@H]([C@H]2[C@@H]3[C@@]4(C[C@H]([C@@]2([C@@H]5C[C@@H]([C@@H]([C@]5([C@@H]1O)O)O)C)OC(O3)(O4)C6=CC=CC=C6)C)C(=C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients