[(4R,8R,9R,10R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate
PubChem CID: 5320167
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4R,8R,9R,10R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C37H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNBUZIGJDMHKER-SXCDPERMSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -4.42 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.024 |
| Compound Name | [(4R,8R,9R,10R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 686.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.769639204081634 |
| Inchi | InChI=1S/C37H50O12/c1-18(2)34(42)49-33-31-32-35(8,17-45-31)28(47-22(6)40)14-29(48-23(7)41)36(32,9)27(16-44-20(4)38)37(33,10)30-19(3)25(24-11-12-43-15-24)13-26(30)46-21(5)39/h11-12,15,18,25-29,31-33H,13-14,16-17H2,1-10H3/t25-,26+,27-,28?,29?,31?,32?,33?,35-,36+,37-/m1/s1 |
| Smiles | CC1=C([C@H](C[C@H]1C2=COC=C2)OC(=O)C)[C@]3([C@@H]([C@]4(C(CC([C@@]5(C4C(C3OC(=O)C(C)C)OC5)C)OC(=O)C)OC(=O)C)C)COC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients