AG0011WK

13647-35-3 | Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4α,5α,17β)-

AG0011WK

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CAS Number	13647-35-3
Catalog Number	AG0011WK(AGN-PC-0O1A42)
Chemical Name	Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4α,5α,17β)-
EC Number	237-133-0
IUPAC Name	(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile
InChI	InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
InChI Key	KVJXBPDAXMEYOA-CXANFOAXSA-N
MDL Number	MFCD00199295
Molecular Formula	C20H27NO3
Molecular Weight	329.4333
SMILES	C[C@@]12[C@@H](O)CC[C@@]1([H])[C@]3([H])CC[C@]45[C@](O5)([H])C(O)=C(C#N)C[C@]4(C)[C@@]3([H])CC2
UNII	L0FPV48Q5R
Synonyms	4alpha,5-epoxy-17beta-hydroxy-3-oxoandrostane-2-carbonitrile, Modrenal, trilostane, WIN 24,540, Trilostane, 13647-35-3, Vetoryl, Modrenal, Trilostanum, Trilostano, Modrastane, UNII-L0FPV48Q5R, Desopan, Win-24540, WIN 24,540, L0FPV48Q5R, CHEBI:32260, MFCD00199295, DSSTox_CID_3706, (4alpha,5alpha,17beta)-3,17-dihydroxy-4,5-epoxyandrost-2-ene-2-carbonitrile, DSSTox_RID_77157, DSSTox_GSID_23706, (1aR,4aR,4bS,6aS,7S,9aS,9bS,11aS)-2,7-dihydroxy-4a,6a-dimethyl-1a,4,4a,4b,5,6,6a,7,8,9,9a,9b,10,11-tetradecahydrocyclopenta[7,8]phenanthro[1,10a-b]oxirene-3-carbonitrile, Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4a,5a,17b)-, Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4alpha,5alpha,17beta)-, Modrenal (TN), (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0^{2,8}.0^{6,8}.0^{12,16}]octadec-4-ene-4-carbonitrile, Desopan (TN), CAS-13647-35-3, Trilostane (JAN/USAN), Win 24540, Trilostane [USAN:INN:BAN:JAN], NCGC00274061-01, PubChem13638, AC1LCV8M, SCHEMBL7517, GTPL6850, CHEMBL1200907, DTXSID9023706, Trilostane, >=98% (HPLC), CTK8G3608, AOB5601, BCP04132, Tox21_112454, Tox21_302406, AC-927, s1404, 3,17beta-dihydroxy-4alpha,5-epoxy-5alpha-androst-2-ene-2-carbonitrile, AKOS015964043, AKOS032947221, Tox21_112454_1, ZINC100038546, CS-1707, DB01108, KS-1414, MCULE-8531625687, NE46397, NCGC00255201-01, AN-15427, BC213678, CC-35370, HY-14281, SC-18945, BCP0726000098, AB0008433, AB2000090, C12580, D01180, EN300-122374, 42179-EP2270008A1, 42179-EP2292617A1, 42179-EP2298768A1, 42179-EP2311808A1, 42179-EP2311829A1, AB01274788-01, AB01274788_02, 647T353, C-19989, Q-201884, Z1563146079, (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0;{2,8}.0;{6,8}.0;{12,16}]octadec-4-ene-4-carbonitrile, (1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-7-oxapentacyclo[9.7.0.0?,?.0?,?.0??,??]octadec-4-ene-4-carbonitrile, Modrefen, Vetoryl, Trilostane, Vetoryl (TN), Trilostanum [INN-Latin], Trilostano [INN-Spanish], D03XOC, C20H27NO3, HY 1, Trilostane, 99% - 1G 1g, EINECS 237-133-0, WIN 24450, Trilostane [USAN:BAN:INN:JAN], C20-H27-N-O3, CID656583, ACN-037303, CB11682, NCGC00167450-01, A4348, C009954, 4,5-epoxy-17-hydroxy-3-oxoandrostane-2-carbonitrile, 4-alpha,5-Epoxy-3,17-dihydroxy-5-alpha-androst-2-ene-2-carbonitrile, 4alpha,5-epoxy-17beta-hydroxy-3-oxoandrostane-2-carbonitrile, 4alpha,5-Epoxy-3,17beta-dihydroxy-5alpha-androst-2-ene-2-carbonitrile, (2-alpha,4-alpha,5-alpha,17-beta)-4,5-Epoxy-17-hydroxy-3-oxoandrostane-2-carbonitrile, 4-alpha-5-Epoxy-17-beta-hydroxy-3-oxo-5-alpha-androstane-2-alpha-carbonitrile, Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-, (4.alpha.,5.alpha.,17.beta.)-, Androstane-2-carbonitrile, 4,5-epoxy-17-hydroxy-3-oxo-, (2-alpha,4-alpha,5-alpha,17-beta)-, (4-alpha,5-alpha,17-beta)-4,5-Epoxy-3,17-dihydroxyandrost-2-ene-2-carbonitrile, 5-alpha-ANDROSTANE-2-alpha-CARBONITRILE, 4-alpha,5-EPOXY-17-beta-HYDROXY-3-OXO-,

Complexity	692
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	329.199g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	329.44g/mol
Monoisotopic Mass	329.199g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	76.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335-H350-H360
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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