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40013-87-4 molecular structure
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(6R)-6-[(1R,3aS,7aR)-4-{2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

ChemBase ID: 125301
Molecular Formular: C27H44O3
Molecular Mass: 416.63646
Monoisotopic Mass: 416.32904527
SMILES and InChIs

SMILES:
O[C@@H]1C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCC(O)C(O)(C)C)C)/C(=C)CC1
Canonical SMILES:
O[C@H]1CCC(=C)/C(=C/C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(O)(C)C)O)C)C)/C1
InChI:
InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/t19-,22+,23-,24+,25?,27-/m1/s1
InChIKey:
FCKJYANJHNLEEP-LXXWCNAUSA-N

Cite this record

CBID:125301 http://www.chembase.cn/molecule-125301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R)-6-[(1R,3aS,7aR)-4-{2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
IUPAC Traditional name
(6R)-6-[(1R,3aS,7aR)-4-{2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
Synonyms
24,25-dihydroxyvitamin D3
(24R)-hydroxycalcifediol
(24R)-hydroxycalcidiol
24,25-Dihydroxycholecalciferol
CAS Number
40013-87-4
PubChem SID
162219651
PubChem CID
71308137
6434253
CHEMBL
47183
Chemspider ID
4939193
Wikipedia Title
24,25-Dihydroxycholecalciferol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.849643  H Acceptors
H Donor LogD (pH = 5.5) 4.5794425 
LogD (pH = 7.4) 4.5794425  Log P 4.5794425 
Molar Refractivity 126.4221 cm3 Polarizability 49.421616 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

REFERENCES

REFERENCES

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PATENTS

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