1-25-Dihydroxy-23,23-difluorovitamin d3

CAS

98040-59-6

Catalog Number

ACM98040596

Category

Other Products

MSDS COA Spec Sheet

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What is the molecular formula of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The molecular formula is C27H42F2O3.

What is the molecular weight of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The molecular weight is 452.6 g/mol.

What is the IUPAC name of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The IUPAC name is (1R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-4,4-difluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the InChI of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The InChI is InChI=1S/C27H42F2O3/c1-17(15-27(28,29)16-25(3,4)32)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(30)14-24(31)18(20)2/h8-9,17,21-24,30-32H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23?,24?,26-/m1/s1.

What is the InChIKey of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The InChIKey is RULUGCIDKTYTMP-JENZUCIISA-N.

What is the canonical SMILES of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The canonical SMILES is CC(CC(CC(C)(C)O)(F)F)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C.

What is the isomeric SMILES of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The isomeric SMILES is C[C@H](CC(CC(C)(C)O)(F)F)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC(C3=C)O)O)C.

What is the XLogP3-AA value of 1-25-Dihydroxy-23,23-difluorovitamin D3?

The XLogP3-AA value is 5.2.

How many hydrogen bond donor counts does 1-25-Dihydroxy-23,23-difluorovitamin D3 have?

It has 3 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 1-25-Dihydroxy-23,23-difluorovitamin D3 have?

It has 5 hydrogen bond acceptor counts.