(3R,4aR,6aR,6aS,8R,8aR,12aR,14aR,14bR)-4,4,6a,6a,8,11,11,14b-octamethyl-2,3,4a,5,6,8,8a,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID: 162948088
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,4aR,6aR,6aS,8R,8aR,12aR,14aR,14bR)-4,4,6a,6a,8,11,11,14b-octamethyl-2,3,4a,5,6,8,8a,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.2 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQKHPCHCVXYMSA-IQUWHJISSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.877 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.661 |
| Compound Name | (3R,4aR,6aR,6aS,8R,8aR,12aR,14aR,14bR)-4,4,6a,6a,8,11,11,14b-octamethyl-2,3,4a,5,6,8,8a,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.306919800000003 |
| Inchi | InChI=1S/C30H50O/c1-19-17-24-28(6,21-18-26(2,3)13-9-20(19)21)14-11-23-29(7)16-12-25(31)27(4,5)22(29)10-15-30(23,24)8/h17,19-23,25,31H,9-16,18H2,1-8H3/t19-,20+,21+,22-,23+,25+,28-,29-,30+/m0/s1 |
| Smiles | C[C@H]1C=C2[C@@]3(CC[C@@H]4[C@@]([C@H]3CC[C@]2([C@H]5[C@@H]1CCC(C5)(C)C)C)(CC[C@H](C4(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients