[(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] (E)-2-methylbut-2-enoate
PubChem CID: 5320166
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| 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] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C38H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXZMVLQJZGBXOD-CXXUXPJRSA-N |
| Fcsp3 | 0.6578947368421053 |
| Logs | -4.293 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.919 |
| 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] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.937097200000001 |
| Inchi | InChI=1S/C38H50O12/c1-11-19(2)35(43)50-34-32-33-36(8,18-46-32)29(48-23(6)41)15-30(49-24(7)42)37(33,9)28(17-45-21(4)39)38(34,10)31-20(3)26(25-12-13-44-16-25)14-27(31)47-22(5)40/h11-13,16,26-30,32-34H,14-15,17-18H2,1-10H3/b19-11+/t26-,27+,28-,29?,30?,32?,33?,34?,36-,37+,38-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1C2C3[C@](CO2)(C(CC([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)COC(=O)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients