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148335-29-9 | Androsta-1,4-diene-17-carboxylic acid, 16-cyano-11-hydroxy-3-oxo-, 5'-ester with 3'-azido-3'-deoxythymidine, (11β,16β,17β)- (9CI)
CAS No: 148335-29-9 Catalog No: AG001FML MDL No:
Product Description
Catalog Number:
AG001FML
Chemical Name:
Androsta-1,4-diene-17-carboxylic acid, 16-cyano-11-hydroxy-3-oxo-, 5'-ester with 3'-azido-3'-deoxythymidine, (11β,16β,17β)- (9CI)
CAS Number:
148335-29-9
Molecular Formula:
C31H36N6O7
Molecular Weight:
604.6535
IUPAC Name:
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (8S,9S,10R,13S,14S)-16-cyano-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
InChI:
InChI=1S/C31H36N6O7/c1-15-13-37(29(42)34-27(15)40)24-10-21(35-36-33)23(44-24)14-43-28(41)25-16(12-32)8-20-19-5-4-17-9-18(38)6-7-30(17,2)26(19)22(39)11-31(20,25)3/h6-7,9,13,16,19-26,39H,4-5,8,10-11,14H2,1-3H3,(H,34,40,42)/t16?,19-,20-,21-,22?,23+,24+,25?,26+,30-,31-/m0/s1
InChI Key:
OKRHRZHHNPBYMD-QCRCDDJHSA-N
SMILES:
N#CC1C[C@@H]2[C@](C1C(=O)OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])n1cc(C)c(=O)[nH]c1=O)(C)CC([C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)O
Properties
Complexity:
1510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
604.265g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
604.664g/mol
Monoisotopic Mass:
604.265g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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