Campest-5-en-3beta-yl docosanoate
PubChem CID: 69166979
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| Compound Synonyms | 22:0 Campesteryl ester, campest-5-en-3beta-yl docosanoate, SCHEMBL4734965, LMST01020046 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 19.9 |
| Is Pains | False |
| Molecular Formula | C50H90O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJYUCYCNEXFNCN-ZQARGQIFSA-N |
| Fcsp3 | 0.94 |
| Rotatable Bond Count | 27.0 |
| Compound Name | Campest-5-en-3beta-yl docosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.694 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 722.694 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 723.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -15.1107616 |
| Inchi | InChI=1S/C50H90O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h30,39-41,43-47H,8-29,31-38H2,1-7H3/t40-,41-,43+,44+,45-,46+,47+,49+,50-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C)C(C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients