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70686-88-3 | ribonuclease S-peptide (1-14), 12-(beta-(3-pyridyl)-Ala)-
CAS No: 70686-88-3 Catalog No: AG00FHXD MDL No:
Product Description
Catalog Number:
AG00FHXD
Chemical Name:
ribonuclease S-peptide (1-14), 12-(beta-(3-pyridyl)-Ala)-
CAS Number:
70686-88-3
IUPAC Name:
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
InChI:
InChI=1S/C72H113N21O23/c1-36(2)56(69(113)91-51(71(115)116)34-55(100)101)92-68(112)50(33-42-18-14-30-79-35-42)90-65(109)46(22-25-52(76)95)87-62(106)45(21-15-31-80-72(77)78)86-64(108)47(23-26-53(96)97)88-67(111)49(32-41-16-8-7-9-17-41)89-63(107)44(20-11-13-29-74)84-60(104)39(5)82-58(102)37(3)81-59(103)38(4)83-70(114)57(40(6)94)93-66(110)48(24-27-54(98)99)85-61(105)43(75)19-10-12-28-73/h7-9,14,16-18,30,35-40,43-51,56-57,94H,10-13,15,19-29,31-34,73-75H2,1-6H3,(H2,76,95)(H,81,103)(H,82,102)(H,83,114)(H,84,104)(H,85,105)(H,86,108)(H,87,106)(H,88,111)(H,89,107)(H,90,109)(H,91,113)(H,92,112)(H,93,110)(H,96,97)(H,98,99)(H,100,101)(H,115,116)(H4,77,78,80)/t37-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-,57-/m0/s1
InChI Key:
NXJRCUXGCSFSBL-OWGCKRALSA-N
Properties
Complexity:
3360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
15
Defined Bond Stereocenter Count:
0
Exact Mass:
1639.832g/mol
Formal Charge:
0
Heavy Atom Count:
116
Hydrogen Bond Acceptor Count:
28
Hydrogen Bond Donor Count:
24
Isotope Atom Count:
0
Molecular Weight:
1640.82g/mol
Monoisotopic Mass:
1639.832g/mol
Rotatable Bond Count:
56
Topological Polar Surface Area:
746A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-13.1
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