2MD
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
Molecular Identity
2MD
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID: 5289549
2D Structure
Properties
C27H44O3
Molecular Formula
416.60
Molecular Weight
g/mol
416.3290
Exact Mass
Da
4.8
XLogP
Drug-like (Lipinski: < 5)
60.7
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
3
H-Bond Acceptors
672
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
2MDDp001CHEMBL605525(7E)-(1R,3R,20S)-2-methylene-19-nor-9,10-seco-5,7-cholestadiene-1,3,25-triol1alpha,25-dihydroxy-2-methylene-19-nor-20-epivitamin D3 / 1alpha,25-dihydroxy-2-methylene-19-nor-20-epicholecalciferol1rjkLMST03020557GTPL2776orb1982669SCHEMBL48890322-methylene-19-nor-(20S)-1 alpha,25-dihydroxy-vitamin D3BDBM50388434(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diolDA-69801HY-148698
Data from PubChem (NCBI)
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