AG00IANF

60133-18-8 | 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,(1a,3b,5Z,7E,22E)-

AG00IANF

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CAS Number	60133-18-8
Catalog Number	AG00IANF(AGN-PC-0SUUJN)
Chemical Name	9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,(1a,3b,5Z,7E,22E)-
IUPAC Name	(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
InChI	InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1
InChI Key	ZGLHBRQAEXKACO-XJRQOBMKSA-N
MDL Number	MFCD00869499
Molecular Formula	C28H44O3
Molecular Weight	428.6472
SMILES	OC([C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(\CCC[C@]12C)=C\C=C\1/C([C@H](C[C@@H](C1)O)O)=C)C)(C)C
UNII	5RWP08OQ36
Synonyms	1 alpha,25-dihydroxyvitamin D2, 1,25-(OH)2D2, 1,25-dihydroxyergocalciferol, 1,25-dihydroxyergocalciferol, (1alpha,3beta,5Z,7E,22E)-isomer, 1,25-dihydroxyvitamin D2, PRI-1906, Ercalcitriol, 1alpha,25-Dihydroxyvitamin D2, 60133-18-8, 1,25-Dihydroxyergocalciferol, 1,25-Dihydroxyvitamin D2, 1,25-Dihydroxycalciferol, UNII-5RWP08OQ36, 1alpha,25-dihydroxyergocalciferol, 1a,25-Dihydroxyvitamin D2, 1alpha,25-Dihydroxycalciferol, 5RWP08OQ36, Ro 17-6218, 1alpha,25-dihydroxyvitamin D2 / 1alpha,,25-dihydroxyergocalciferol, (5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25-triol, 1|A,25-Dihydroxyvitamin D2, MFCD00869499, PubChem19112, RO-17-6218, 1a,25-Dihydroxycalciferol, 25-Hydroxy Doxercalciferol, 1,25-Dihydroxy vitamin D, 1,25-dihydroxy Vitamin D2, 1?,25-Dihydroxyvitamin D2, 1a,25-Dihydroxyergocalciferol, SCHEMBL264875, 1-alpha,25-Dihydroxycalciferol, 1|A,25-Dihydroxy Vitamin D2, CHEBI:86320, 1-alpha,25-Dihydroxyvitamin D2, DTXSID90429509, ZGLHBRQAEXKACO-XJRQOBMKSA-N, 8962AB, LMST03010040, AKOS024457904, ZINC100163363, CS-0394, 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol, (1alpha,3beta,5Z,7E,22E)-, 1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,7aR)-octahydro-1-((1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3S,5Z)-, HY-32350, SC-20186, W-5175, 133D188, (1|A,3|A,5Z,7E,22E)-9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol, 1alpha,25-Dihydroxyvitamin D2, >=97.0% (sum of vitamin and previtamin, HPLC), 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3,25-triol,(1a,3b,5Z,7E,22E)-, (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7?-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol, (1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol, 1?,25-Dihydroxycalciferol, 1a,25 di-hydroxy vitamin D2, 1 25-DIHYDROXYVITAMIND2*, C28H44O3, CB11419, CID9547243, CS-O-06124, (1r,3s,5z)-5-[(2e)-2-[(1r,3as,7ar)-1-[(E,2r,5s)-5,6-Dimethyl-6-Oxidanyl-Hept-3-En-2-Yl]-7a-Methyl-2,3,3a,5,6,7-Hexahydro-1h-Inden-4-Ylidene]ethylidene]-4-Methylidene-Cyclohexane-1,3-Diol, 54881-13-9,

Complexity	758
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	3
Exact Mass	428.329g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	428.657g/mol
Monoisotopic Mass	428.329g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	60.7A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H301+H311-H330-H372
Precuationary statements	P260-P280-P284-P301+P310-P310
Siginal words

Certificate of Analysis

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