InChI=1S/C27H40O3.H2O/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2;/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3;1H2/b13-6+,19-7+,21-10-;/t17-,22-,23-,24+,25-,26+,27-;/m1./s1

【InChIKey】

InChIKey=XBKHACNRWFKJNC-MANNPBRJSA-N

【SMILES】

C[C@H](/C=C/[C@H](C1CC1)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.O

【MOL File】

CALCIPOTRIOL MONOHYD….mol

2Chemical and Physical Properties

【Computed Properties】

H bond donor:3

H bond acceptor:3

XLogP3:7.0

Bulk/Fine:F

3Material Safety Data Sheet(MSDS)

【Safety informationSymbol】

GHS06

【hazard symbol】

【Risk Code】

36/37/38

【Safe Code】

【WGK Germany】

4CML File

CALCIPOTRIOL MONOHYDRATE.cml

Quick Release

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147657-22-5 CALCIPOTRIOL MONOHYDRATE

1Identification

【Name】

【CAS】

【MDL】

【English Synonyms】

【Formula】

【MolWeight】

【Inchi】