[(3S,4aR,6aS,6bS,8aR,12aS,14bS)-4,4,6b,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14-tetradecahydro-1H-picen-3-yl] acetate
PubChem CID: 162948180
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4aR,6aS,6bS,8aR,12aS,14bS)-4,4,6b,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14-tetradecahydro-1H-picen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 9.0 |
| Molecular Formula | C31H50O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGOKAIYFKQOSDM-ACGSOYMDSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -6.854 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.583 |
| Compound Name | [(3S,4aR,6aS,6bS,8aR,12aS,14bS)-4,4,6b,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14-tetradecahydro-1H-picen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.222581800000002 |
| Inchi | InChI=1S/C31H50O2/c1-20(32)33-26-13-14-31(8)22-9-10-23-24-19-27(2,3)15-16-29(24,6)17-18-30(23,7)21(22)11-12-25(31)28(26,4)5/h23-26H,9-19H2,1-8H3/t23-,24-,25-,26-,29+,30+,31+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@@H]4[C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients