methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(acetyloxymethyl)-6-bis(phenylmethoxy)phosphoryloxy-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexanoyl]amino]propanoyl]amino]propanoate

Systemtic Name: methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(acetyloxymethyl)-6-bis(phenylmethoxy)phosphoryloxy-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-6-[2,2,2-tris(fluoranyl)ethanoylamino]hexanoyl]amino]propanoyl]amino]propanoate Openeye Name: methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-2-(acetoxymethyl)-6-dibenzyloxyphosphoryloxy-tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate CAS Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-2-(acetyloxymethyl)-6-bis(phenylmethoxy)phosphoryloxy-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-1-oxo-6-[(2,2,2-trifluoro-1-oxoethyl)amino]hexyl]amino]-1-oxopropyl]amino]propanoic acid methyl ester IUPAC Name: methyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(acetyloxymethyl)-6-bis(phenylmethoxy)phosphoryloxyoxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate Traditional Name: (2R)-2-[[(2R)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-2-(acetoxymethyl)-6-dibenzoxyphosphoryloxy-tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-keto-pentanoyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propionic acid methyl ester Formula: C64H89F3N9O27P MolecularWeight: 1504.404531

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)NC(CCCCNC(=O)C(F)(F)F)C(=O)NC(C)C(=O)NC(C)C(=O)OC)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)COC(=O)C)OP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4)NC(=O)C

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)OC)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)COC(=O)C)OP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4)NC(=O)C

InChI

InChI=1S/C64H89F3N9O27P/c1-32(56(85)72-34(3)60(89)92-11)71-59(88)45(24-18-19-27-69-63(90)64(65,66)67)75-48(83)26-25-44(55(68)84)76-57(86)33(2)70-58(87)35(4)97-53-50(74-37(6)78)62(103-104(91,95-28-42-20-14-12-15-21-42)96-29-43-22-16-13-17-23-43)101-47(31-94-39(8)80)52(53)102-61-49(73-36(5)77)54(99-41(10)82)51(98-40(9)81)46(100-61)30-93-38(7)79/h12-17,20-23,32-35,44-47,49-54,61-62H,18-19,24-31H2,1-11H3,(H2,68,84)(H,69,90)(H,70,87)(H,71,88)(H,72,85)(H,73,77)(H,74,78)(H,75,83)(H,76,86)/t32-,33+,34-,35-,44+,45+,46-,47-,49-,50-,51-,52-,53-,54-,61+,62-/m1/s1