Heinamide b2

Structural Information

Molecular Formula

C₇₀H₁₁₆N₁₄O₂₁

SMILES

CCCC(C[C@@H]1CC(=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)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CC=C(C=C3)O)C(C)C)C(CO)O)[C@@H](C)CC)C)CCC(=O)N)CC(C)C)CCOC(=O)N)C(C(C)C)O)[C@H](C)CC)O

InChI

InChI=1S/C70H116N14O21/c1-14-18-43(88)31-41-32-51(91)78-53(37(10)15-2)63(97)82-56(58(92)36(8)9)66(100)74-44(26-28-105-70(72)104)59(93)76-46(29-34(4)5)60(94)75-45(24-25-50(71)90)68(102)83(13)57(38(11)16-3)67(101)81-55(49(89)33-85)65(99)79-52(35(6)7)69(103)84-27-17-19-48(84)62(96)77-47(30-40-20-22-42(87)23-21-40)61(95)80-54(39(12)86)64(98)73-41/h20-23,34-39,41,43-49,52-58,85-89,92H,14-19,24-33H2,1-13H3,(H2,71,90)(H2,72,104)(H,73,98)(H,74,100)(H,75,94)(H,76,93)(H,77,96)(H,78,91)(H,79,99)(H,80,95)(H,81,101)(H,82,97)/t37-,38+,39-,41-,43?,44+,45+,46-,47-,48+,49?,52-,53+,54+,55-,56-,57+,58?/m1/s1

InChIKey

HOHFUOUUBIGTHJ-DCCNVSEVSA-N

Compound name

2-[(3R,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S)-12-(3-amino-3-oxopropyl)-24-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-6-(1,2-dihydroxyethyl)-31-[(1R)-1-hydroxyethyl]-21-(1-hydroxy-2-methylpropyl)-28-(2-hydroxypentyl)-34-[(4-hydroxyphenyl)methyl]-10-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-18-yl]ethyl carbamate

Related CIDs

• CID 169492284