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W104

WIN 62,577

solid

Synonym(s):

17-β-Hydroxy-17-α-ethynyl-δ-4-androstano[3,2-b]pyrimido[1,2-a]benzimidazole

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About This Item

Empirical Formula (Hill Notation):
C29H31N3O
CAS Number:
138091-43-7
Molecular Weight:
437.58
NACRES:
NA.77
PubChem Substance ID:
24278780
UNSPSC Code:
12352200
MDL number:
MFCD00153883
Form:
solid
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form

solid

Quality Segment

100

color

yellow

solubility

ethanol: 1.4 mg/mL, DMSO: 4 mg/mL, H2O: insoluble

storage temp.

−20°C

SMILES string

[H][C@@]12CCC3=Cc4nc5nc6ccccc6n5cc4C[C@]3(C)[C@@]1([H])CC[C@@]7(C)[C@@]2([H])CC[C@@]7(O)C#C

InChI

1S/C29H31N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20-,21+,22+,27+,28+,29+/m1/s1

InChI key

YBCYJDNOPAFFOW-XOAARHKISA-N

Gene Information

human ... TACR1(6869)
rat ... Tacr1(24807)

Biochem/physiol Actions

Non-peptide NK1 tachykinin receptor antagonist.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

Eyeshields, Gloves, type N95 (US)

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