[(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 11307037
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C28H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSZZOUVSUWTJFR-XUGGPFTNSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.498 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.746 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5919354000000023 |
| Inchi | InChI=1S/C28H46O9/c1-16-7-6-8-21-27(4,11-9-19(14-30)10-12-29)17(2)13-22(28(16,21)5)37-26-25(34)24(33)23(32)20(36-26)15-35-18(3)31/h7,10,17,20-26,29-30,32-34H,6,8-9,11-15H2,1-5H3/b19-10-/t17-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC/C(=C/CO)/CO)CCC=C2C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients