[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
PubChem CID: 101266435
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4743852 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C37H50O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSOGCLLYGZKBRH-SQYBHLNFSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -4.723 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.964 |
| Compound Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 670.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.769518533333335 |
| Inchi | InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3/b19-11+/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients