Analyte Name

N-Desdecanoyl, N-(Undecanoyl) Daptomycin

CAS Number

1426164-14-8

Molecular Formula

C73H103N17O26

Molecular Weight

1634.72

Accurate Mass

1633.73

SMILES

C([C@@H](C(N[C@H](C(N[C@H](C(N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=CC=C2)NC(=O)[C@]([C@@H](CC(O)=O)C)(NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[H])=O)CC(O)=O)=O)CC(N)=O)=O)NC(CCCCCCCCCC)=O)C=3C=4C(NC3)=CC=CC4

InChI

InChI=1S/C73H103N17O26/c1-5-6-7-8-9-10-11-12-23-54(94)82-45(26-39-32-77-43-21-16-14-18-40(39)43)67(109)85-46(28-53(76)93)68(110)87-49(31-60(103)104)69(111)90-62-38(4)116-73(115)50(27-52(92)41-19-13-15-20-42(41)75)88-72(114)61(36(2)25-57(97)98)89-70(112)51(35-91)83-56(96)33-78-64(106)47(29-58(99)100)84-63(105)37(3)80-66(108)48(30-59(101)102)86-65(107)44(22-17-24-74)81-55(95)34-79-71(62)113/h13-16,18-21,32,36-38,44-51,61-62,77,91H,5-12,17,22-31,33-35,74-75H2,1-4H3,(H2,76,93)(H,78,106)(H,79,113)(H,80,108)(H,81,95)(H,82,94)(H,83,96)(H,84,105)(H,85,109)(H,86,107)(H,87,110)(H,88,114)(H,89,112)(H,90,111)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t36-,37-,38-,44+,45+,46+,47+,48+,49+,50+,51-,61+,62+/m1/s1

IUPAC

2,2'-((3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-undecanamidopropanamido)-4-amino-4-oxobutanamido)-3-carboxypropanamido)-3-(2-(2-aminophenyl)-2-oxoethyl)-24-(3-aminopropyl)-6-((R)-1-carboxypropan-2-yl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontane-15,21-diyl)diacetic acid

Alternate CAS Number

500912-08-3 (enatiomer of D230185)

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat