(3S,3aS,5aR,6R,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 162868071
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C21H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQHHPAKUNFZVIQ-ALMOYXMRSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.18 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.62 |
| Compound Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2858628000000003 |
| Inchi | InChI=1S/C21H34O9/c1-9-10-4-6-20(2)12(5-7-21(3,27)17(20)16(10)30-18(9)26)29-19-15(25)14(24)13(23)11(8-22)28-19/h9-17,19,22-25,27H,4-8H2,1-3H3/t9-,10-,11+,12+,13+,14-,15+,16-,17+,19-,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@H](CC[C@@]([C@@H]3[C@H]2OC1=O)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| 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