2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-27-[[(3r)-3-(3-dodecylphenyl)-3-hydroxy-propanoyl]amino]-9-ethylidene-12-[(1s)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid

Structural Information

Molecular Formula

C₅₈H₉₃ClN₁₂O₁₉

SMILES

CCCCCCCCCCCCC1=CC(=CC=C1)[C@@H](CC(=O)N[C@H]2COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCN)CC(=O)O)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C58H93ClN12O19/c1-4-6-7-8-9-10-11-12-13-14-18-33-19-17-20-34(27-33)41(73)29-43(75)63-40-31-90-58(89)46(42(74)30-59)70-56(86)47(48(78)57(87)88)71-49(79)35(5-2)64-55(85)45(32(3)72)69-52(82)38(23-26-62)66-50(80)36(21-15-16-24-60)65-53(83)39(28-44(76)77)68-51(81)37(22-25-61)67-54(40)84/h5,17,19-20,27,32,36-42,45-48,72-74,78H,4,6-16,18,21-26,28-31,60-62H2,1-3H3,(H,63,75)(H,64,85)(H,65,83)(H,66,80)(H,67,84)(H,68,81)(H,69,82)(H,70,86)(H,71,79)(H,76,77)(H,87,88)/b35-5+/t32-,36-,37+,38-,39-,40-,41+,42+,45-,46-,47-,48?/m0/s1

InChIKey

NPDKQHYMDFTWME-FAOVBSFBSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[[(3R)-3-(3-dodecylphenyl)-3-hydroxypropanoyl]amino]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6481143
• CID 6481144