(9-Acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl) acetate
PubChem CID: 5321491
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (9-acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl) acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Is Pains | False |
| Molecular Formula | C34H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHDCIRHLALMTTP-UHFFFAOYSA-N |
| Fcsp3 | 0.8235294117647058 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (9-Acetyloxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.387 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 524.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 524.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.033473200000003 |
| Inchi | InChI=1S/C34H52O4/c1-21(35)37-27-14-15-32(8)25(30(27,5)6)13-16-34(10)26(32)12-11-23-24-19-29(3,4)20-28(38-22(2)36)31(24,7)17-18-33(23,34)9/h11-12,25-28H,13-20H2,1-10H3 |
| Smiles | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C=CC4=C5CC(CC(C5(CCC43C)C)OC(=O)C)(C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients