[(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] benzoate
PubChem CID: 122177458
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| Compound Synonyms | CHEMBL3577087 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDAZDVAOPUCGQD-FXCBELSVSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.344 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.743 |
| Compound Name | [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.169654133333335 |
| Inchi | InChI=1S/C29H34O7/c1-18-10-9-13-22-27(3,15-14-20-16-23(31)34-17-20)29(5,33)25(24(28(18,22)4)35-19(2)30)36-26(32)21-11-7-6-8-12-21/h6-8,10-12,14-16,22,24-25,33H,9,13,17H2,1-5H3/b15-14+/t22-,24+,25+,27-,28+,29+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients