cis-Vitamin K2
PubChem CID: 13728967
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| Compound Synonyms | cis-Vitamin K2, SCHEMBL8703544, (Z,E,E)-2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione, cis-Vitamin K2(20), 65061-19-0 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-3-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C31H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKHGMERMDICWDU-IFQAVNAMSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -4.528 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.519 |
| Compound Name | cis-Vitamin K2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.631331254545455 |
| Inchi | InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20- |
| Smiles | CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients