[(3R,3aS,4S,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2R)-oxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3,4-dimethylpent-2-enoate
PubChem CID: 163083703
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,3aS,4S,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2R)-oxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3,4-dimethylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C28H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIGIZDYFQRECIJ-WVLMJODQSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.445 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.31 |
| Compound Name | [(3R,3aS,4S,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2R)-oxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3,4-dimethylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.589544000000002 |
| Inchi | InChI=1S/C28H40O8/c1-9-14(4)28(32)36-26-16(6)19-11-20(30)23(17(7)34-18(8)29)24(19)25(21-12-33-21)27(26)35-22(31)10-15(5)13(2)3/h10,13-14,17,19,21,23-27H,6,9,11-12H2,1-5,7-8H3/b15-10-/t14-,17+,19-,21+,23-,24-,25-,26-,27+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@H]([C@@H]([C@@H]2[C@@H](C1=C)CC(=O)[C@H]2[C@H](C)OC(=O)C)[C@@H]3CO3)OC(=O)/C=C(/C)\C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Binectariferum (Plant) Rel Props:Source_db:cmaup_ingredients