[(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9,10-triacetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate
PubChem CID: 44575533
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| Compound Synonyms | CHEMBL453262 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9,10-triacetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C35H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQJYOZIDRHQZPD-QOWPTCOOSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -3.806 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.314 |
| Compound Name | [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9,10-triacetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6624988 |
| Inchi | InChI=1S/C35H50O11/c1-11-14-28(39)45-32-26-17-25(44-31(40)20(5)13-3)18-27-34(10,16-15-19(4)12-2)21(6)29(41-22(7)36)30(42-23(8)37)35(26,27)33(46-32)43-24(9)38/h12,17,20-21,25,27,29-30,32-33H,2,4,11,13-16,18H2,1,3,5-10H3/t20?,21-,25+,27+,29+,30+,32+,33-,34-,35-/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1C2=C[C@H](C[C@H]3[C@@]2([C@@H]([C@@H]([C@@H]([C@]3(C)CCC(=C)C=C)C)OC(=O)C)OC(=O)C)[C@H](O1)OC(=O)C)OC(=O)C(C)CC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casearia Membranacea (Plant) Rel Props:Source_db:cmaup_ingredients