(3R,3aR,4S,6aR,8S,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one
PubChem CID: 162984405
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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 | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3R,3aR,4S,6aR,8S,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C21H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHJCIEPIVAMXRP-VIPLBEGVSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.022 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.74 |
| Compound Name | (3R,3aR,4S,6aR,8S,9S,9aR,9bR)-4-hydroxy-3,9-dimethyl-6-methylidene-8-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0654636 |
| Inchi | InChI=1S/C21H32O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12+,13-,14+,15-,16+,17-,18-,19-,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@H]([C@H](C(=O)O3)C)[C@H](CC2=C)O)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 Verbascum Phlomoides (Plant) Rel Props:Source_db:cmaup_ingredients