[(1R,3S,4R,4aR,5S,7S,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (3R)-3-hydroxy-2-methylidenebutanoate
PubChem CID: 162850045
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3S,4R,4aR,5S,7S,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (3R)-3-hydroxy-2-methylidenebutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIIQPVTUGULYTD-MMSPYRNVSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -6.807 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.053 |
| Compound Name | [(1R,3S,4R,4aR,5S,7S,8S,8aR)-1,3,5-triacetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (3R)-3-hydroxy-2-methylidenebutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.962523000000003 |
| Inchi | InChI=1S/C31H42O12/c1-16-10-24(42-20(5)34)30(14-39-28(37)17(2)18(3)32)27(29(16,7)9-8-22-11-26(36)38-13-22)23(41-19(4)33)12-25(43-21(6)35)31(30)15-40-31/h11,16,18,23-25,27,32H,2,8-10,12-15H2,1,3-7H3/t16-,18+,23+,24-,25-,27+,29-,30+,31+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)[C@@H](C[C@@H]([C@]24CO4)OC(=O)C)OC(=O)C)COC(=O)C(=C)[C@@H](C)O)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients