(3S,3aS,5R,9aS,9bS)-3,6,9-trimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
PubChem CID: 163025502
Connections displayed (default: 10).
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,3aS,5R,9aS,9bS)-3,6,9-trimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C21H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUNQUEPUGDYLCG-ASGNGTQASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.029 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.562 |
| Compound Name | (3S,3aS,5R,9aS,9bS)-3,6,9-trimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5868652 |
| Inchi | InChI=1S/C21H28O9/c1-7-4-11(23)15-9(3)12(5-10-8(2)20(27)30-19(10)14(7)15)28-21-18(26)17(25)16(24)13(6-22)29-21/h4,8,10,12-14,16-19,21-22,24-26H,5-6H2,1-3H3/t8-,10-,12+,13+,14-,16+,17-,18+,19-,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[C@H](C(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients