(4aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydropicen-3-one
PubChem CID: 162992368
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydropicen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.7 |
| Molecular Formula | C30H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUMCLWDAFILWKD-BYRJTPJBSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.915 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.93 |
| Compound Name | (4aS,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydropicen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.947920600000002 |
| Inchi | InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23,25H,10-18H2,1-8H3/t19-,20+,21+,23-,25-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CCC(=O)C5(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients