Falecalcitriol

CAT: 0572-TRC-F101110-10MGSize: 10 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-F101110-10MGSize:10 mg

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CAS Number

83805-11-2

Synonyms

1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,4S,5Z)-; 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, 26,26,26,27,27,27-hexafluoro-, (1α,3β,5Z,7E)- (9CI); (1R,4S,5Z)-4-Methylene-5-[(2E)-2-[1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol; (1R,4S,5Z)-4-Methylene-5-[(2E)-2-[1-[(1R)-6,6,6-trifluoro-5-hydroxy-1-methyl-5-(trifluoromethyl)hexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol (ACI); (+)-(5Z,7E)-26,26,26,27,27,27-Hexafluoro-9,10-secocholesta-5,7,10(19)-triene-1α,3β,25-triol; 26,26,26,27,27,27-Hexafluoro-1,25-dihydroxyvitamin D3; F6-1α,25-Dihydroxyvitamin D3; Falecalcitriol; Flocacitriol; Flocalcitriol; Flocalcitrol; Fulstan; Hornel; Ro 23-4194; ST 630;

Hazard Statement

No Data Available

Smiles

C[C@@]12[C@](\C(=C\C=C\3/C(=C)[C@@H](O)C[C@H](O)C3)\CCC1)(CC[C@@]2([C@@H](CCCC(C(F)(F)F)(C(F)(F)F)O)C)[H])[H]

Molecular Formula

C27 H38 F6 O3

Molecular Weight

524.5792

InChI

InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1

Additionnal Information

IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Chemical Information

Falecalcitriol

Falecalcitriol is a small molecule drug. Falecalcitriol has a monoisotopic molecular weight of 524.27 Da.

CAS Number	83805-11-2
PubChem CID	5282190
IUPAC Name	trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular Formula	C27H38F6O3
Molecular Weight	524.6
XLogP	6.6
Topological Polar Surface Area	60.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	36
Formal Charge	0
Complexity	860

SMILES

C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[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

InChI

InChIKey

XPYGGHVSFMUHLH-UUSULHAXSA-N

Chemical Structure

2D Structure

CAS: 83805-11-2

CID: 5282190

Formula: C27H38F6O3

MW: 524.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	524.6
XLogP3	6.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	524.27251404
Monoisotopic Mass	524.27251404
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	860
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS3606105-01	Falecalcitriol
A11421-50	Falecalcitriol 50mg
A11421-1	Falecalcitriol 1mg
A11421-10	Falecalcitriol 10mg
A11421-100	Falecalcitriol 100mg
A11421-25	Falecalcitriol 25mg
A11421-5	Falecalcitriol 5mg
RM-F120901-01	Falecalcitriol Impurity 1

Falecalcitriol

Chemical Information

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