[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate
PubChem CID: 101426133
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXABYIUUDXLUGN-BMVHLPFOSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.49 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.856 |
| Compound Name | [(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.276537600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(34)36-26-12-13-29(6)23(28(26,4)5)11-14-30(7)24(29)10-9-21-22-17-27(2,3)15-16-32(22,19-33)25(35)18-31(21,30)8/h9,22-24,26,33H,10-19H2,1-8H3/t22-,23-,24+,26-,29-,30+,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients