[(1R,4aS,7E,9R,11aR)-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID: 162930409
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4aS,7E,9R,11aR)-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVHUFJCFOXAURN-CHKHLHFQSA-N |
| Fcsp3 | 0.5769230769230769 |
| Logs | -3.439 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.324 |
| Compound Name | [(1R,4aS,7E,9R,11aR)-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.851309200000002 |
| Inchi | InChI=1S/C26H36O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,20-21,23-26,30H,4,8-9,12H2,1-3,5-7H3/b15-11+/t20-,21+,23-,24-,25-,26+/m0/s1 |
| Smiles | C/C/1=C\[C@@H](CC(=C)[C@H]2[C@H](CC1)C(=CO[C@@H]2OC(=O)C)[C@@H]([C@H](C=C(C)C)OC(=O)C)OC(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Glehnii (Plant) Rel Props:Source_db:cmaup_ingredients