15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-12-aminocarbonyl-18-[3-[bis(azanyl)methylideneamino]propyl]-15-(1H-indol-3-ylmethyl)-25-oxidanyl-2,6,14,17,20,23-hexakis(oxidanylidene)-21-(phenylmethyl)-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]ethanoyloxy]ethoxy]ethylamino]-15-oxidanylidene-pentadecanoic acid

Systemtic Name: 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-12-aminocarbonyl-18-[3-[bis(azanyl)methylideneamino]propyl]-15-(1H-indol-3-ylmethyl)-25-oxidanyl-2,6,14,17,20,23-hexakis(oxidanylidene)-21-(phenylmethyl)-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]ethanoyloxy]ethoxy]ethylamino]-15-oxidanylidene-pentadecanoic acid Openeye Name: 15-[2-[2-[2-[[(1S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-(3-guanidinopropyl)-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]carbamoyl]pentyl]amino]acetyl]oxyethoxy]ethylamino]-15-oxo-pentadecanoic acid CAS Name: 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-21-(phenylmethyl)-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxoethoxy]ethoxy]ethylamino]-15-oxopentadecanoic acid IUPAC Name: 15-[2-[2-[2-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]acetyl]oxyethoxy]ethylamino]-15-oxopentadecanoic acid Traditional Name: 15-[2-[2-[2-[[(1S)-1-[[(3S,12S,15S,18S,21R,24S,25S)-21-benzyl-12-carbamoyl-18-(3-guanidinopropyl)-25-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaketo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]carbamoyl]pentyl]amino]acetyl]oxyethoxy]ethylamino]-15-keto-pentadecanoic acid Formula: C69H106N14O15 MolecularWeight: 1371.66474

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2C(CCN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NCC(=O)OCCOCCNC(=O)CCCCCCCCCCCCCC(=O)O

Isomeric SMILES

CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]2[C@H](CCN2C1=O)O)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)N)NCC(=O)OCCOCCNC(=O)CCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C69H106N14O15/c1-2-3-26-51(77-45-60(89)98-41-40-97-39-37-74-57(85)30-16-11-9-7-5-4-6-8-10-12-17-31-59(87)88)63(91)80-53-32-33-58(86)73-35-21-20-28-50(62(70)90)78-66(94)55(43-47-44-76-49-27-19-18-25-48(47)49)81-64(92)52(29-22-36-75-69(71)72)79-65(93)54(42-46-23-14-13-15-24-46)82-67(95)61-56(84)34-38-83(61)68(53)96/h13-15,18-19,23-25,27,44,50-56,61,76-77,84H,2-12,16-17,20-22,26,28-43,45H2,1H3,(H2,70,90)(H,73,86)(H,74,85)(H,78,94)(H,79,93)(H,80,91)(H,81,92)(H,82,95)(H,87,88)(H4,71,72,75)/t50-,51-,52-,53-,54+,55-,56-,61-/m0/s1