Vitamin D2 (6,19,19-d3)
PubChem CID: 66577029
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| Compound Synonyms | VD2-D3, 1217448-46-8, Vitamin D2 (6,19,19-d3), Vitamin D2-d3, Doxercalciferol-?D3, (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol, D3-Vitamin D2 (6,19,19-D3), Vitamin D2-d3 Solution in Ethanol, 1000ug/mL, Vitamin D2 (6,19,19-d3), (S,Z)-3-(2-((1R,3aS,7aR,E)-1-((2R,5R,E)-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene-1-d)-4-(methylene-d2)cyclohexan-1-ol, MSK1573_C, MFCD11656674, MSK1573-1000Y_C, AKOS025312311, MSK1573-1000Y, 1ST1573, CS-0816, DA-58971, HY-15330, MS-26780, 1ST1573-1000Y, G13766, Vitamin D2 (6,19,19-d3), 97 atom % D, 98% (CP) |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 3.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MECHNRXZTMCUDQ-OQGZBSKRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -6.83 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.719 |
| Compound Name | Vitamin D2 (6,19,19-d3) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 399.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.358 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 399.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.662599293070802 |
| Inchi | InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1/i4D2,13D |
| Smiles | [2H]C(=C\1CC[C@@H](C/C1=C(\[2H])/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O)[2H] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients