[(3S,4aS,6aS,6bS,8aR,12aS,14aS,14bS)-12a,14a-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14-dodecahydropicen-3-yl] acetate
PubChem CID: 162917027
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4aS,6aS,6bS,8aR,12aS,14aS,14bS)-12a,14a-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14-dodecahydropicen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YNXCDUJTDJGXOF-RPTMADATSA-N |
| Fcsp3 | 0.90625 |
| Logs | -6.096 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.343 |
| Compound Name | [(3S,4aS,6aS,6bS,8aR,12aS,14aS,14bS)-12a,14a-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14-dodecahydropicen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.128236800000003 |
| Inchi | InChI=1S/C32H52O4/c1-21(33)36-24-12-13-29(8)22(26(24,4)5)10-14-30(9)28(7)19-18-27(6)17-16-25(2,3)20-31(27,34)23(28)11-15-32(29,30)35/h11,22,24,34-35H,10,12-20H2,1-9H3/t22-,24-,27+,28+,29-,30-,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)O)C)C)O)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Echioides (Plant) Rel Props:Source_db:cmaup_ingredients