(3S,4R,4aS,6bR,8S,8aS,12aS,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-3,8-diol
PubChem CID: 5320365
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4R,4aS,6bR,8S,8aS,12aS,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-3,8-diol |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C30H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAMCEJAKBUEDLX-GFOHCRABSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.506 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.753 |
| Compound Name | (3S,4R,4aS,6bR,8S,8aS,12aS,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-3,8-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.983912800000002 |
| Inchi | InChI=1S/C30H52O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21?,22?,23+,24-,26+,27-,28-,29?,30+/m0/s1 |
| Smiles | C[C@H]1[C@H](CCC2[C@@]1(CCC3[C@]2(CCC4([C@@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients