[(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropanoyloxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] 2-methylpropanoate
PubChem CID: 163051679
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropanoyloxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C38H54O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PPJDMVYGOXSPEM-GITIHLMHSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.213 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.906 |
| Compound Name | [(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentaacetyloxy-3,7,7,15-tetramethyl-11-methylidene-10-(2-methylpropanoyloxy)-2-oxo-5-oxatricyclo[11.3.0.04,6]hexadecan-9-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.341 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 766.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.705570800000001 |
| Inchi | InChI=1S/C38H54O16/c1-16(2)34(45)51-27-18(5)26(47-20(7)39)25-31(48-21(8)40)37(14,53-23(10)42)15-38(25,54-24(11)43)30(44)19(6)28-32(50-28)36(12,13)33(49-22(9)41)29(27)52-35(46)17(3)4/h16-17,19,25-29,31-33H,5,15H2,1-4,6-14H3/t19-,25+,26+,27+,28+,29-,31-,32-,33-,37-,38-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@@H](O2)C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinapis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients