(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[methyl-[(E)-12-methyltetradec-2-enoyl]amino]-5-oxidanylidene-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-4-oxidanyl-4-oxidanylidene-butanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-pentanoic acid

Systemtic Name: (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[methyl-[(E)-12-methyltetradec-2-enoyl]amino]-5-oxidanylidene-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-4-oxidanyl-4-oxidanylidene-butanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[methyl-[(E)-12-methyltetradec-2-enoyl]amino]-5-oxo-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-4-hydroxy-4-oxo-butanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[methyl-[(E)-12-methyl-1-oxotetradec-2-enyl]amino]-1,5-dioxopentyl]-methylamino]-4-methyl-1-oxopentyl]-methylamino]-4-methyl-1-oxopentyl]-methylamino]-4-methyl-1-oxopentyl]-methylamino]-3-methyl-1-oxobutyl]-methylamino]-4-hydroxy-1,4-dioxobutyl]-methylamino]-4-methyl-1-oxopentyl]-methylamino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[methyl-[(E)-12-methyltetradec-2-enoyl]amino]-5-oxopentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-hydroxy-4-oxobutanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-5-keto-2-[methyl-[(E)-12-methyltetradec-2-enoyl]amino]pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-butanoyl]-methyl-amino]-4-hydroxy-4-keto-butanoyl]-methyl-amino]-4-methyl-pentanoyl]-methyl-amino]-3-methyl-valeric acid Formula: C67H121N9O13 MolecularWeight: 1260.73014

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCCCCCCC=CC(=O)N(C)C(CCC(=O)N)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CC(=O)O)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)CC)C(=O)O

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCC(=O)N)N(C)C(=O)/C=C/CCCCCCCCC(C)CC

InChI

InChI=1S/C67H121N9O13/c1-23-47(13)33-31-29-27-25-26-28-30-32-34-56(78)69(15)49(35-36-55(68)77)60(81)70(16)50(37-42(3)4)61(82)71(17)51(38-43(5)6)62(83)72(18)52(39-44(7)8)64(85)75(21)58(46(11)12)66(87)74(20)54(41-57(79)80)63(84)73(19)53(40-45(9)10)65(86)76(22)59(67(88)89)48(14)24-2/h32,34,42-54,58-59H,23-31,33,35-41H2,1-22H3,(H2,68,77)(H,79,80)(H,88,89)/b34-32+/t47?,48-,49-,50-,51-,52+,53+,54-,58-,59-/m0/s1