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125590-77-4 | 2'H-Androst-2-eno[3,2-c]pyrazole-4,16,17-triol, 17-methyl-, (4β,5α,16β,17β)- (9CI)
CAS No: 125590-77-4 Catalog No: AG000NXI MDL No:
Product Description
Catalog Number:
AG000NXI
Chemical Name:
2'H-Androst-2-eno[3,2-c]pyrazole-4,16,17-triol, 17-methyl-, (4β,5α,16β,17β)- (9CI)
CAS Number:
125590-77-4
Molecular Formula:
C21H32N2O3
Molecular Weight:
360.4904
IUPAC Name:
(1S,2R,9R,10R,13R,14S,16S,17R,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-9,16,17-triol
InChI:
InChI=1S/C21H32N2O3/c1-19-9-11-10-22-23-17(11)18(25)14(19)5-4-12-13(19)6-7-20(2)15(12)8-16(24)21(20,3)26/h10,12-16,18,24-26H,4-9H2,1-3H3,(H,22,23)/t12-,13+,14+,15+,16+,18-,19-,20+,21+/m1/s1
InChI Key:
BRYNGAICAJXOCY-HPRNJEQCSA-N
SMILES:
O[C@H]1C[C@@H]2[C@]([C@@]1(C)O)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1c([C@@H]2O)[nH]nc1
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
360.241g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
360.498g/mol
Monoisotopic Mass:
360.241g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
89.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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