Atocalcitol

Base Information

• Chemical Name: Atocalcitol
• CAS No.: 302904-82-1
• Molecular Formula: C32H46O4
• Molecular Weight: 494.7052
• UNII: PR3292R3H7
• Wikidata: Q27286718
• NCI Thesaurus Code: C79581
• ChEMBL ID: CHEMBL3989679
• Mol file: 302904-82-1.mol

Synonyms:Atocalcitol;302904-82-1;Atocalcitol [INN];Atocalcitolum;Atocalcitolum [INN-Latin];UNII-PR3292R3H7;(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[[3-(2-hydroxypropan-2-yl)phenyl]methoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;PR3292R3H7;C32H46O4;CHEMBL3989679;SCHEMBL14489305;CHEBI:186536;AKOS025402415;AC-8890;C32-H46-O4;HY-32346;MS-29191;CS-0001527;Q27286718;(1S,3R,5Z,7E,20R)-20-(3-(2-HYDROXYPROPAN-2-YL)BENZYLOXYMETHYL)-9,10-SECOPREGNA-5,7,10(19)-TRIENE-1.ALPHA.,3GB-DIOL;(1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol;(1S,3R,5Z,7E,20R)-20-(3-(2-Hydroxypropan-2-yl)benzyloxymethyl)-9,10-secopregna-5,7,10(19)-triene-1alpha,3gb-diol

Chemical Property of Atocalcitol

Chemical Property:

• Vapor Pressure: 4.61E-17mmHg at 25°C
• Refractive Index: 1.579
• Boiling Point: 636.3 °C at 760 mmHg
• PKA: 14.43±0.29(Predicted)
• Flash Point: 338.6 °C
• PSA: 69.92000
• Density: 1.12g/cm³
• LogP: 6.20770
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 494.33960994
• Heavy Atom Count: 36
• Complexity: 841

Purity/Quality:

99% ^*data from raw suppliers

Atocalcitol >99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(COCC1=CC(=CC=C1)C(C)(C)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
• Isomeric SMILES: C[C@@H](COCC1=CC(=CC=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C