9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, monohydrate, (1α,3β,5Z,7E)-
CAS Registry Number®
77326-95-5
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CAS Name
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, monohydrate, (1α,3β,5Z,7E)-Molecular Formula
C27H44O3.H2OCite this Page
9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, monohydrate, (1α,3β,5Z,7E)-. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=77326-95-5 (retrieved ) (CAS RN: 77326-95-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C27H44O3.H2O/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2;/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;1H2/b20-10+,21-11-;/t18-,22-,23-,24+,25+,27-;/m1./s1
InChIKey
InChIKey=VMBWEMQRTFKRSU-RFHBVEJWSA-N
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)(C)O)C)[H])[H].O
Canonical SMILES
O.OC1C(=C)C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)CC(O)C1
Other Names for this Substance
- 9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, monohydrate, (1α,3β,5Z,7E)-
- 1α,25-Dihydroxycholecalciferol monohydrate
