Cas no 104870-37-3 (9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25,28-tetrol,(1a,3b,5Z,7E,22E)- (9CI))
104870-37-3 structure
Product Name:9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25,28-tetrol,(1a,3b,5Z,7E,22E)- (9CI)
CAS No:104870-37-3
MF:C28H44O4
MW:444.646569252014
CID:205769
PubChem ID:6442094
Update Time:2025-04-19
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25,28-tetrol,(1a,3b,5Z,7E,22E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25,28-tetrol,(1a,3b,5Z,7E,22E)- (9CI)
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- 1,25,28-trihydroxyvitamin D 2
- (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3,25,28-tetrol
- 9,10-Secoergosta-5,7,10(19),22-tetraen-1,3,25,28-tetrol, (1alpha,3beta,5Z,7E,22E)-
- 104870-37-3
- CHEMBL55940
- SCHEMBL8714937
- (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25,28-tetrol
- LMST03010053
- 1alpha,25,28-Trihydroxyvitamin D2/1alpha,25,28-trihydroxyergocalciferol
- 1alpha,25,28-trihydroxyvitamin D2 / 1alpha,25,28-trihydroxyergocalciferol
-
- Inchi： 1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b11-8+,20-9+,21-10-/t18-,22-,23-,24-,25+,26+,28-/m1/s1
- InChI Key： UHMSHZFVGABXAS-KIAAZJKISA-N
- SMILES： OC(C)(C)[C@@H](CO)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C(=C)[C@H](C[C@@H](C\3)O)O)/CCC[C@]12C
Computed Properties
- Exact Mass: 444.32396
- Monoisotopic Mass: 444.32396
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 32
- Rotatable Bond Count: 6
- Complexity: 776
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 3.7
- Topological Polar Surface Area: 80.9
Experimental Properties
- Density: 1.11
- Boiling Point: 620.8°Cat760mmHg
- Flash Point: 262.6°C
- Refractive Index: 1.566
9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25,28-tetrol,(1a,3b,5Z,7E,22E)- (9CI) Related Literature
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1. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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