3-[(6s,9s,12s,18s,21s,24s,27s,30r,33s,36s)-33-(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-27-benzyl-18-[(1r)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-24-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-30-yl]propanoic acid

Structural Information

Molecular Formula

C₅₆H₇₈N₁₄O₂₀S

SMILES

C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CCSC)CC3=CC=CC=C3)CCC(=O)O)CC(=O)N)CO)CC4=CC=C(C=C4)O)CO)O

InChI

InChI=1S/C56H78N14O20S/c1-28(73)46-56(90)59-24-43(77)61-39(27-72)54(88)66-36(22-30-10-12-31(74)13-11-30)52(86)68-38(26-71)47(81)60-25-44(78)70-19-6-9-40(70)55(89)67-37(23-42(58)76)53(87)63-33(15-17-45(79)80)48(82)65-35(21-29-7-4-3-5-8-29)51(85)64-34(18-20-91-2)49(83)62-32(50(84)69-46)14-16-41(57)75/h3-5,7-8,10-13,28,32-40,46,71-74H,6,9,14-27H2,1-2H3,(H2,57,75)(H2,58,76)(H,59,90)(H,60,81)(H,61,77)(H,62,83)(H,63,87)(H,64,85)(H,65,82)(H,66,88)(H,67,89)(H,68,86)(H,69,84)(H,79,80)/t28-,32+,33-,34+,35+,36+,37+,38+,39+,40+,46+/m1/s1

InChIKey

PNRDFSRRPWPQQW-USHKVLGESA-N

Compound name

3-[(6S,9S,12S,18S,21S,24S,27S,30R,33S,36S)-33-(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-27-benzyl-18-[(1R)-1-hydroxyethyl]-6,12-bis(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-24-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-30-yl]propanoic acid

Related CIDs

• CID 155802168