AG003NS5

57-91-0 | 1,3,5-Estratriene-3,17α-diol

AG003NS5

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CAS Number	57-91-0
Catalog Number	AG003NS5(AGN-PC-0OCN9R)
Chemical Name	1,3,5-Estratriene-3,17α-diol
EC Number	200-354-8
IUPAC Name	(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
InChI	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
InChI Key	VOXZDWNPVJITMN-SFFUCWETSA-N
MDL Number	MFCD00064144
Molecular Formula	C18H24O2
Molecular Weight	272.3820
NSC Number	20293
SMILES	C[C@@]13[C@H](O)CC[C@]([H])1[C@]2([H])CCC4=C(C=CC(O)=C4)[C@]([H])2CC3
UNII	3VQ38D63M7
Synonyms	alfatradiol, 17alpha-Estradiol, 57-91-0, alpha-Estradiol, Alfatradiol, Epiestradiol, Epiestrol, 17-alpha-Estradiol, 3,17-Dihydroxyestratriene, 17a-estradiol, Estradiol-17alpha, 17|A-estradiol, 17-Epiestradiol, Estra-1,3,5(10)-triene-3,17alpha-diol, 17alpha estradiol, NSC 20293, Alfatradiol [INN], UNII-3VQ38D63M7, 17.alpha.-Estradiol, 17.alpha.-Oestradiol, Oestradiol-17.alpha., Estradiol, 17.alpha.-, (8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol, CHEBI:17160, VOXZDWNPVJITMN-SFFUCWETSA-N, 3VQ38D63M7, 17-epi-Estradiol, Oestradiol-17alpha, Alfatradiol (INN), Oestradiol-17-alpha, Epiestradial, DSSTox_CID_2377, DSSTox_RID_76564, DSSTox_GSID_22377, Estra-1,3,5(10)-triene-3,17-diol, (17a)-, CCRIS 7203, a-Estradiol, EINECS 200-354-8, NSC-20293, 1,3,5-Estratriene-3,17-alpha-diol, BRN 2698044, CAS-57-91-0, (1S,10R,11S,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol, (8R,9S,13S,14S,17R)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol, Oestra-1,3,5(10)-triene-3,17alpha-diol, 3,17alpha-Dihydroxyestra-1,3,5(10)-triene, 3,17alpha-Dihydroxyoestra-1,3,5(10)-triene, 3,17-alpha-Dihydroxyoestra-1,3,5(10)-triene, 3,3,5(10)-triene, 17a-Oestradiol, 1,3,5-Estratriene-3,17.alpha.-diol, Estradiol-17|A, Estradiol, 17alpha-, Estra-1,3,5(10)-triene-3,17.alpha.-diol, Oestra-1,3,5(10)-triene-3,17.alpha.-diol, 3,17.alpha.-Dihydroxyestra-1,3,5(10)-triene, alpha-Estradiol, 98%, (17?)-Estra-1,3,5(10)-triene-3,17-diol, 3,17.alpha.-Dihydroxyoestra-1,3,5(10)-triene, UPCMLD-DP131, Estra-1,3,5(10)-triene-3,17-diol, (17-alpha)-, AC1L2A0J, KBioGR_002281, KBioSS_002282, 4-06-00-06611 (Beilstein Handbook Reference), BIDD:ER0163, SCHEMBL121568, CHEMBL286452, DTXSID8022377, UPCMLD-DP131:001, BDBM20624, CTK8G3930, HY-B0141A, KBio2_002281, KBio2_004849, KBio2_007417, KBio3_002761, ABP-150, cMAP_000011, 1,3,5-Estratriene-3,17a-diol, NSC20293, ZINC3815415, Tox21_201262, Tox21_303644, 1,3,5-Estratriene-3,17|A-diol, LMST02010029, MFCD00064144, 1,5-Estratriene-3,17.alpha.-diol, AKOS024457306, AC-2168, GS-5672, NCGC00161666-01, NCGC00161666-02, NCGC00161666-03, NCGC00161666-04, NCGC00256569-01, NCGC00258814-01, alpha-Estradiol, powder, >=98% (TLC), AN-14223, SC-81163, 1,3,5(10)-Estratriene-3,17|A-diol, Estra-1,3,5(10)-triene-3,17a-diol, Oestra-1,3,5(10)-triene-3,17a-diol, 3,17a-Dihydroxyestra-1,3,5(10)-triene, Estra-1,3,5(10)-triene-3,17|A-diol, 3,17a-Dihydroxyoestra-1,3,5(10)-triene, B7201, CS-0014231, E0919, Estra-1,5(10)-triene-3,17.alpha.-diol, Oestra-1,5(10)-triene-3,17.alpha.-diol, 3,17|A-Dihydroxy-1,3,5(10)-estratriene, 3,17|A-Dihydroxyoestra-1,3,5(10)-triene, C02537, D07121, (17alpha)-estra-1,3,5(10)-triene-3,17-diol, 064E144, 13b-Methyl-1,3,5(10)-gonatriene-3,17a-diol, 17-alpha-Estradiol 100 microg/mL in Acetonitrile, Estra-1,3,5(10)-triene-3,17-diol,(17a)-, (17|A)-Estra-1,3,5(10)-triene-3,17-diol, alpha-Estradiol, VETRANAL(TM), analytical standard, WLN: L E5 B666TTT&J E1 FQ OQ 17-ALPHA, 13|A-Methyl-1,3,5(10)-gonatriene-3,17|A-diol, 13beta-methyl-1,3,5(10)-gonatrien-3,17alpha-diol, Estra-1,5(10)-triene-3,17-diol, (17.alpha.)-, 23E54080-77C2-4457-A388-FCBCE0B68C38, 17alpha-Estradiol (17-epi-Estradiol; Estra-1,3,5(10)-triene-3,17alpha-diol), Estra-1,3,5(10)-triene-3,17alpha-diol (17alpha-Estradiol; 17-epi-Estradiol), estradiol, |A-Estradiol, .alpha.-Estradiol, ?-Estradiol, 17-estradiol, 17|A-Oestradiol, D0Q5ZJ, MITO-4509, alpha-Estradiol, 98% - 1G 1g, C18H24O2, CID68570, AR-1C1046, C18-H24-O2, MX-4509, estra-1,3,5(10)-trien-3,17alpha-diol, C519808, Estra-1,3,5(10)-triene-3,17-diol, (17.alpha.)-, Estra-1,3,5(10)-triene-3,17-diol, (17alpha)-, (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol, 5962-42-5,

Complexity	382
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Exact Mass	272.178g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	272.388g/mol
Monoisotopic Mass	272.178g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H351
Packing Group	Ⅲ
Precautionary statements	P281
UN Code	UN 2811

Certificate of Analysis

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