(2S,6S)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-[(2R)-2-methylbutanoyl]phenyl]methyl]-2-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-5-hydroxy-2,6-dimethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione
PubChem CID: 163035071
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,6S)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-[(2R)-2-methylbutanoyl]phenyl]methyl]-2-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-5-hydroxy-2,6-dimethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C41H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOWSGUOXJQUWKV-BXTVTRSYSA-N |
| Fcsp3 | 0.5365853658536586 |
| Logs | -3.713 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.286 |
| Compound Name | (2S,6S)-6-[[2,6-dihydroxy-4-methoxy-3-methyl-5-[(2R)-2-methylbutanoyl]phenyl]methyl]-2-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(3-methylbutanoyl)phenyl]methyl]-5-hydroxy-2,6-dimethyl-4-(3-methylbutanoyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.852747369811324 |
| Inchi | InChI=1S/C41H54O12/c1-13-20(6)30(44)29-34(48)24(32(46)22(8)36(29)53-12)17-41(10)38(50)28(26(43)15-19(4)5)37(49)40(9,39(41)51)16-23-31(45)21(7)35(52-11)27(33(23)47)25(42)14-18(2)3/h18-20,45-48,50H,13-17H2,1-12H3/t20-,40-,41+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=O)[C@@](C2=O)(C)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CC(C)C)O)C(=O)CC(C)C)O)C)O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Americana (Plant) Rel Props:Source_db:cmaup_ingredients