[(1S,3R,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
PubChem CID: 162855134
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,3R,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C35H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZPUDABJUQWRTM-NHWZDXCOSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.455 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.732 |
| Compound Name | [(1S,3R,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aS)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 672.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.214172133333335 |
| Inchi | InChI=1S/C35H44O13/c1-8-18(2)28(40)31(41)47-30-29(45-17-36)27(32(5)11-9-25(38)48-33(6)16-44-26(39)14-23(32)33)19(3)35(42)24(46-20(4)37)13-22(34(30,35)7)21-10-12-43-15-21/h9-12,15,17-18,22-24,27-30,40,42H,3,8,13-14,16H2,1-2,4-7H3/t18-,22+,23+,24-,27+,28+,29+,30-,32-,33+,34+,35+/m0/s1 |
| Smiles | CC[C@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1([C@H](C[C@@H]2OC(=O)C)C3=COC=C3)C)O)[C@]4(C=CC(=O)O[C@]5([C@@H]4CC(=O)OC5)C)C)OC=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients