[(3R,4aS,5S,6R,6aR,10R,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate
PubChem CID: 101505802
Connections displayed (default: 10).
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| Topological Polar Surface Area | 114.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,4aS,5S,6R,6aR,10R,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C31H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYYMUFSAXSAILU-BJNXZLPGSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.674 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.083 |
| Compound Name | [(3R,4aS,5S,6R,6aR,10R,10aS,10bS)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.397343200000002 |
| Inchi | InChI=1S/C31H38O9/c1-18-12-13-22(39-27(35)21-10-8-7-9-11-21)24-28(4)14-15-31(16-23(34)36-17-31)40-30(28,6)26(38-20(3)33)25(29(18,24)5)37-19(2)32/h7-12,22,24-26H,13-17H2,1-6H3/t22-,24-,25+,26+,28+,29+,30-,31-/m1/s1 |
| Smiles | CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@@]3([C@]2(CC[C@@]4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients