[(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate
PubChem CID: 70685828
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2030589 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C39H44N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZONUZKYONKQNDQ-RASVLFRWSA-N |
| Fcsp3 | 0.5128205128205128 |
| Logs | -4.403 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.035 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7-diacetyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.295 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.40993003076923 |
| Inchi | InChI=1S/C39H44N2O11/c1-8-29(44)50-31-22(4)17-39(52-24(6)43)30(31)33(48-23(5)42)38-20-47-37(7,36(39)51-35(46)26-12-10-16-41-19-26)32(38)27(21(2)3)13-14-28(38)49-34(45)25-11-9-15-40-18-25/h9-16,18-19,22,27-28,30-33,36H,2,8,17,20H2,1,3-7H3/t22-,27+,28+,30+,31-,32-,33+,36-,37+,38+,39+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C5=CN=CC=C5)C(=C)C)([C@@H]2OC(=O)C6=CN=CC=C6)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients