(4R,6bR,10S,12aS)-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,5,6,6a,7,8,8a,10,11,12,14-tetradecahydropicen-13-one
PubChem CID: 5315715
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4R,6bR,10S,12aS)-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,5,6,6a,7,8,8a,10,11,12,14-tetradecahydropicen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDKANLLZYLEUHR-UMLCDBMNSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.159 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.294 |
| Compound Name | (4R,6bR,10S,12aS)-4,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,4a,5,6,6a,7,8,8a,10,11,12,14-tetradecahydropicen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.986640800000002 |
| Inchi | InChI=1S/C29H46O3/c1-25(2)15-18-17(21(31)16-25)8-12-28(6)19(18)14-20(30)24-27(5)11-10-23(32)26(3,4)22(27)9-13-29(24,28)7/h17,21-24,31-32H,8-16H2,1-7H3/t17?,21-,22?,23+,24?,27+,28?,29-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2C(=O)CC4=C5CC(C[C@H](C5CCC43C)O)(C)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients