(3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione
PubChem CID: 133221
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| Compound Synonyms | (3bS,9bR)-6-hydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione, CHEBI:132347, DTXSID901000585, (3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione, 6-Hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione, Phenanthro(1,2-c)furan-1,5-dione, 3,3b,4,9b,10,11-hexahydro-6-hydroxy-9b-methyl-7-(1-methylethyl)-, trans- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3bS,9bR)-6-hydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C20H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MHZZHUMKOAYLPH-QRWLVFNGSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (3bR,9bS)-6-hydroxy-9b-methyl-7-(propan-2-yl)-3,3b,4,9b,10,11-hexahydrophenanthro[1,2-c]furan-1,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.152 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 326.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.193930399999999 |
| Inchi | InChI=1S/C20H22O4/c1-10(2)11-4-5-14-17(18(11)22)16(21)8-15-13-9-24-19(23)12(13)6-7-20(14,15)3/h4-5,10,15,22H,6-9H2,1-3H3/t15-,20+/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C=C1)[C@@]3(CCC4=C([C@H]3CC2=O)COC4=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients