AOD9604

Molecular Formula

C78H123N23O23S2

Molecular Weight

1815.1

Monoisotopic Mass

1813.86035961

Polar Area

815

Complexity

3710

XLogP

-4.8

Heavy Atom Count

126

Hydrogen Bond Donor Count

28

Hydrogen Bond Acceptor Count

28

Rotatable Bond Count

45

Physical Appearance

Fine White Lyophilized Powder

Stability

Lyophilized protein is to be stored at -20°C. It is recommended to aliquot the reconstituted (dissolved) protein into several discrete vials in order to avoid repeated freezing and thawing. Reconstituted protein can be stored at 4°C

PubChem LCSS

AOD 9604 Laboratory Chemical Safety Summary

CID

71300630

CAS

221231-10-3

InChI

InChI=1S/C78H123N23O23S2/c1-9-41(8)62(101-68(115)47(18-14-28-86-78(83)84)91-69(116)50(29-38(2)3)95-63(110)45(79)30-43-19-21-44(104)22-20-43)75(122)100-61(40(6)7)74(121)94-49(23-25-56(80)105)67(114)98-55-37-126-125-36-54(65(112)88-32-57(106)89-51(76(123)124)31-42-15-11-10-12-16-42)97-70(117)52(34-102)90-58(107)33-87-64(111)48(24-26-59(108)109)93-73(120)60(39(4)5)99-71(118)53(35-103)96-66(113)46(92-72(55)119)17-13-27-85-77(81)82/h10-12, 15-16, 19-22, 38-41, 45-55, 60-62, 102-104H, 9, 13-14, 17-18, 23-37, 79H2, 1-8H3, (H2, 80, 105)(H, 87, 111)(H, 88, 112)(H, 89, 106)(H, 90, 107)(H, 91, 116)(H, 92, 119)(H, 93, 120)(H, 94, 121)(H, 95, 110)(H, 96, 113)(H, 97, 117)(H, 98, 114)(H, 99, 118)(H, 100, 122)(H, 101, 115)(H, 108, 109)(H, 123, 124)(H4, 81, 82, 85)(H4, 83, 84, 86)/t41-, 45-, 46-, 47-, 48-, 49-, 50-, 51-, 52-, 53-, 54-, 55-, 60-, 61-, 62-/m0/s1

InChIKey

GVIYUKXRXPXMQM-BPXGDYAESA-N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCNC(=N)N)CO)C(C)C)CCC(=O)O)CO)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

Canonical SMILES

CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC1CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCNC(=N)N)CO)C(C)C)CCC(=O)O)CO)C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=C(C=C3)O)N

IUPAC Name

(2S)-2-[[2-[[(4R, 7S, 13S, 16S, 19S, 22S, 25R)-25-[[(2S)-5-amino-2-[[(2S)-2-[[(2S, 3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-22-(3-carbamimidamidopropyl)-13-(2-carboxyethyl)-7, 19-bis(hydroxymethyl)-6, 9, 12, 15, 18, 21, 24-heptaoxo-16-propan-2-yl-1, 2-dithia-5, 8, 11, 14, 17, 20, 23-heptazacyclohexacosane-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid