3-[(3e,6r,16r,19s,22s,25r,28r,31r,34s,36r)-28-benzyl-19,22-bis[(2r)-butan-2-yl]-3-ethylidene-36-hydroxy-31-(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-2,5,8,12,15,18,21,24,27,30,33-undecaoxo-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-6-yl]propanamide

Structural Information

Molecular Formula

C₆₁H₉₈N₁₂O₁₄

SMILES

CCCCCC1CC(=O)N[C@@H](C(=O)N/C(=C/C)/C(=O)N2C[C@@H](C[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)N[C@@H](C(=O)NCC(=O)N1)CC(C)C)[C@H](C)CC)[C@H](C)CC)CC(C)C)CC3=CC=CC=C3)CCO)O)CCC(=O)N

InChI

InChI=1S/C61H98N12O14/c1-11-15-17-22-39-30-49(77)65-42(23-24-48(62)76)54(80)66-41(14-4)61(87)73-33-40(75)31-47(73)58(84)67-43(25-26-74)55(81)69-46(29-38-20-18-16-19-21-38)56(82)68-45(28-35(7)8)57(83)71-52(37(10)13-3)60(86)72-51(36(9)12-2)59(85)70-44(27-34(5)6)53(79)63-32-50(78)64-39/h14,16,18-21,34-37,39-40,42-47,51-52,74-75H,11-13,15,17,22-33H2,1-10H3,(H2,62,76)(H,63,79)(H,64,78)(H,65,77)(H,66,80)(H,67,84)(H,68,82)(H,69,81)(H,70,85)(H,71,83)(H,72,86)/b41-14+/t36-,37-,39?,40-,42-,43-,44-,45-,46-,47+,51+,52+/m1/s1

InChIKey

FXNSTMGRWLTKFF-YKUYVWFBSA-N

Compound name

3-[(3E,6R,16R,19S,22S,25R,28R,31R,34S,36R)-28-benzyl-19,22-bis[(2R)-butan-2-yl]-3-ethylidene-36-hydroxy-31-(2-hydroxyethyl)-16,25-bis(2-methylpropyl)-2,5,8,12,15,18,21,24,27,30,33-undecaoxo-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-6-yl]propanamide

Related CIDs

• CID 155802054