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80177-51-1 | [(13S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-methyl-azanium; (Z)-4-hydroxy-4-oxo-but-2-enoate
CAS No: 80177-51-1 Catalog No: AG0054DY MDL No:
Product Description
Catalog Number:
AG0054DY
Chemical Name:
[(13S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-methyl-azanium; (Z)-4-hydroxy-4-oxo-but-2-enoate
CAS Number:
80177-51-1
Molecular Formula:
C23H31NO6
Molecular Weight:
417.4953
IUPAC Name:
[(13S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-methylazanium;4-hydroxy-4-oxobut-2-enoate
InChI:
InChI=1S/C19H27NO2.C4H4O4/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2;5-3(6)1-2-4(7)8/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t14?,15?,16?,17-,18+,19+;/m1./s1
InChI Key:
UDCGSEPMGRJOAG-XKROUWKBSA-N
SMILES:
[O-]C(=O)/C=C\C(=O)O.C[NH2+][C@H]1[C@H](O)CC2[C@]1(C)CCC1C2CCc2c1ccc(c2)O
EC Number:
279-413-5
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
417.215g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
417.502g/mol
Monoisotopic Mass:
417.215g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
1
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