5,6-trans-Vitamin D2
PubChem CID: 6536972
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5,6-trans-Vitamin D2, 51744-66-2, 5,6-trans-Ergocalciferol, trans-Vitamin D2, 5,6-trans-Ergocalcifero, LYM8W766XP, (1S,3E)-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]ethylidene]-4-methylidenecyclohexan-1-ol, 50-14-6, (5E,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-ol, (5E)-vitamin D2 / 5,6-trans-vitamin D2 / (5E)-ergocalciferol / (5E)-ercalciol, DTXCID70233, CAS-50-14-6, NCGC00166307-01, UNII-LYM8W766XP, SCHEMBL1651665, Ergocalciferol impurity A [EP], CHEBI:181420, Tox21_112404, Tox21_202348, Tox21_302752, HY-76542A, LMST03010014, AKOS026750022, NCGC00166307-05, NCGC00166307-06, NCGC00179579-01, NCGC00179579-02, NCGC00256529-01, NCGC00259897-01, DA-60398, MS-26694, PD167231, CS-0111409, NS00003547, E81381, ERGOCALCIFEROL IMPURITY A [EP IMPURITY], (3beta,5E,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (5E,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraen-3beta-ol, 9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol, (3beta,5E,7E,22E)-, (5E,7E,22E)-9,10-SECOERGOSTA-5,7,10(19),22-TETRAEN-3.BETA.-OL, 9,10-SECOERGOSTA-5,7,10(19),22-TETRAEN-3-OL, (3.BETA.,5E,7E,22E)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3E)-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]ethylidene]-4-methylidenecyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 7.4 |
| Molecular Formula | C28H44O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MECHNRXZTMCUDQ-VLOQVYPSSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -6.538 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.606 |
| Compound Name | 5,6-trans-Vitamin D2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.643885800000001 |
| 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 |
| Smiles | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C |
| 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