cholecalciferol

• cholecalciferol
• bmse000507 - data

InCHi String:
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

canonical SMILES:
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
isomeric SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C


PUBCHEM iupac NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexan-1-ol

PUBCHEM iupac CAS NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-1-cyclohexanol

PUBCHEM iupac SYSTEMATIC NAME
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol



PubChem Substance (SID):   85165288   24889192   158310
PubChem Compound (CID):   5280795
KEGG: Compound ID   n/a
CAS Registry IDs:   1406-16-2   67-97-0
PDB Chemical Component   VD3
Miscellaneous Databases and IDs:   Sigma-Aldrich C9774_SIAL   ChEBI CHEBI:28940   ChemBank SMP1_000068   ChemIDplus 001406162   ChemSpider 4444353   EINECS 215-797-2   CCRIS 5813   NIAID 008382   EPA DSSTox 34101   LipidMAPS LMST03020001   PDSP Prestwick_63   MMCD cq_03040   MDL MFCD00078131