Product Name

Tacalcitol monohydrate Chemical Properties

Molecular structure of Tacalcitol monohydrate (CAS NO.93129-94-3) is:

Product Name: Tacalcitol monohydrate
CAS Registry Number: 93129-94-3
IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,
7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol hydrate
Molecular Weight: 434.65174 [g/mol]
Molecular Formula: C27H46O4
H-Bond Donor: 4
H-Bond Acceptor: 4
Flash Point: 238.4 °C
Enthalpy of Vaporization: 97.51 kJ/mol
Boiling Point: 565 °C at 760 mmHg
Vapour Pressure: 4.05E-15 mmHg at 25°C 
Canonical SMILES: CC(C)C(CCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O.O
Isomeric SMILES: C[C@H](CC[C@@H](C(C)C)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.O
InChI: InChI=1S/C27H44O3.H2O/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4;/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3;1H2/b20-9+,21-10-;/t18-,22-,23-,24+,25+,26+,27-;/m1./s1
InChIKey: UCLYOJXQGOXQKJ-PVNGHGTASA-N

Tacalcitol monohydrate Specification

 Tacalcitol monohydrate , its cas register number is 93129-94-3. It also can be called 1-alpha,24(R)-Dihydroxyvitamin D3 monohydrate ; 9,10-Secocholesta-5,7,10(19)-triene-1,3,24-triol,monohydrate, (1a,3b,5Z,7E,24R)- (9CI) .

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