(4R,4aS,6aS,6aS,6bR,8aR,11R,12aS,14aS,14bS)-8a,11-dihydroxy-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
PubChem CID: 44566785
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| Compound Synonyms | CHEMBL467834 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aS,6aS,6aS,6bR,8aR,11R,12aS,14aS,14bS)-8a,11-dihydroxy-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPKBLLFCUGWECD-GTYQNAEWSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -4.779 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.583 |
| Compound Name | (4R,4aS,6aS,6aS,6bR,8aR,11R,12aS,14aS,14bS)-8a,11-dihydroxy-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 430.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1641726000000014 |
| Inchi | InChI=1S/C28H46O3/c1-18-19(29)7-8-20-24(18,3)10-9-21-25(20,4)12-13-27(6)22-17-23(2,30)11-15-28(22,31)16-14-26(21,27)5/h18,20-22,30-31H,7-17H2,1-6H3/t18-,20+,21-,22-,23+,24+,25-,26+,27-,28-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)O)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Laxiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all