(2r,3s,4s)-4-[[(2s,3s)-3-amino-2-[[(z)-2-[[2-[[(4z,6e)-3-hydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]but-2-enoyl]amino]butanoyl]amino]-n'-[(9s,15r,18r,19r,24s)-24-chloro-6-[(1r)-1-hydroxyethyl]-15-(methoxymethyl)-3-[(r)-methoxy-[4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide

Structural Information

Molecular Formula

C₇₂H₁₁₂ClN₁₃O₂₃

SMILES

CCC(C)/C=C(\C)/C=C\C(C(C)C(=O)NCC(=O)N/C(=C\C)/C(=O)N[C@@H]([C@H](C)N)C(=O)N[C@@H]([C@@H](C)[C@@H](C)C(=O)N)C(=O)N[C@@H]1[C@H](OC(=O)C2C[C@H](CCN2C(=O)C(NC(=O)C(N(C(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC1=O)COC)C)C)[C@@H](C)O)[C@@H](C3=CC=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC)Cl)C(C)C)O

InChI

InChI=1S/C72H112ClN13O23/c1-17-33(5)27-34(6)19-24-48(88)37(9)62(95)76-30-50(90)79-45(18-2)64(97)82-52(38(10)74)66(99)81-51(35(7)36(8)61(75)94)65(98)83-53-59(32(3)4)109-71(104)47-28-43(73)25-26-86(47)70(103)54(60(106-16)42-20-22-44(23-21-42)108-72-58(93)57(92)56(91)41(13)107-72)84-68(101)55(40(12)87)85(14)69(102)39(11)78-49(89)29-77-63(96)46(31-105-15)80-67(53)100/h18-24,27,32-33,35-41,43,46-48,51-60,72,87-88,91-93H,17,25-26,28-31,74H2,1-16H3,(H2,75,94)(H,76,95)(H,77,96)(H,78,89)(H,79,90)(H,80,100)(H,81,99)(H,82,97)(H,83,98)(H,84,101)/b24-19-,34-27+,45-18-/t33?,35-,36+,37?,38-,39-,40+,41-,43-,46+,47?,48?,51-,52-,53+,54?,55?,56-,57+,58+,59+,60+,72-/m0/s1

InChIKey

FMEFONVJOKEKCD-AMQUOMQFSA-N

Compound name

(2R,3S,4S)-4-[[(2S,3S)-3-amino-2-[[(Z)-2-[[2-[[(4Z,6E)-3-hydroxy-2,6,8-trimethyldeca-4,6-dienoyl]amino]acetyl]amino]but-2-enoyl]amino]butanoyl]amino]-N'-[(9S,15R,18R,19R,24S)-24-chloro-6-[(1R)-1-hydroxyethyl]-15-(methoxymethyl)-3-[(R)-methoxy-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-7,9-dimethyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide

Related CIDs

• CID 176457416