1Alpha-Hydroxyvitamin D5
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular Identity
1Alpha-Hydroxyvitamin D5
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID: 10025615
2D Structure
Properties
C29H48O2
Molecular Formula
428.70
Molecular Weight
g/mol
428.3654
Exact Mass
Da
7.6
XLogP
Above Lipinski threshold
40.5
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
2
H-Bond Acceptors
687
Complexity
SMILES
Canonical SMILES
SMILES: CCC(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C(C)CIsomeric SMILES
SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)C(C)CSynonyms(20)
1alpha-Hydroxyvitamin D5CARD-024MN-2011.alpha.-hydroxyvitamin d51alpha-hydroxy-24-ethylcholecalciferolUNII-XY02042OD4CARD 024CCRIS 8700XY02042OD4LS-144738(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AS,7AR)-1-((1R,4R)-4-ETHYL-1,5-DIMETHYLHEXYL)OCTAHYDRO-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-4-METHYLENE-, (1R,3S,5Z)-(1R,3S,5Z)-5-(2-((1R,3aS,4E,7aR)-1-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-7a-methyl-octahydro-1H-inden-4-ylidene)ethylidene)-4-methylidenecyclohexane-1,3-diolRefChem:79590(1alpha,3beta,5Z,7E)-9,10-Secostigmasta-5,7,10(19)-triene-1,3-diol
Data from PubChem (NCBI)
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