Stigmast-5-en-3-ol, oleate
PubChem CID: 20831071
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| Compound Synonyms | Stigmast-5-en-3-ol, oleate, YVDXIVLWTCSVDW-ZYISOHIXSA-N, Stigmast-5-en-3-yl (9Z)-9-octadecenoate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 17.4 |
| Molecular Formula | C47H82O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVDXIVLWTCSVDW-ZYISOHIXSA-N |
| Fcsp3 | 0.8936170212765957 |
| Logs | -6.942 |
| Rotatable Bond Count | 23.0 |
| Logd | 8.524 |
| Compound Name | Stigmast-5-en-3-ol, oleate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.631 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.631 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 679.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -13.488560199999998 |
| Inchi | InChI=1S/C47H82O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h16-17,27,36-38,40-44H,8-15,18-26,28-35H2,1-7H3/b17-16-/t37-,38-,40?,41+,42-,43+,44+,46+,47-/m1/s1 |
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients