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26011-40-5 | 19-Norpregna-1,3,5(10)-trien-20-yne-2,17-diol, 3-methoxy-, (17α)- (9CI)
CAS No: 26011-40-5 Catalog No: AG002RDU MDL No:
Product Description
Catalog Number:
AG002RDU
Chemical Name:
19-Norpregna-1,3,5(10)-trien-20-yne-2,17-diol, 3-methoxy-, (17α)- (9CI)
CAS Number:
26011-40-5
Molecular Formula:
C21H26O3
Molecular Weight:
326.4293
IUPAC Name:
(8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2,17-diol
InChI:
InChI=1S/C21H26O3/c1-4-21(23)10-8-17-15-6-5-13-11-19(24-3)18(22)12-16(13)14(15)7-9-20(17,21)2/h1,11-12,14-15,17,22-23H,5-10H2,2-3H3/t14-,15+,17-,20-,21-/m0/s1
InChI Key:
SKJZENPUQVKMJH-PVHGPHFFSA-N
SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(O)c(c2)OC
Properties
Complexity:
551
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
326.188g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
326.436g/mol
Monoisotopic Mass:
326.188g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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