3-[12-(2-azanyl-2-oxidanylidene-ethyl)-6-(3-azanyl-1-oxidanyl-3-oxidanylidene-propyl)-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-9-(phenylmethyl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid

Systemtic Name: 3-[12-(2-azanyl-2-oxidanylidene-ethyl)-6-(3-azanyl-1-oxidanyl-3-oxidanylidene-propyl)-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-9-(phenylmethyl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid Openeye Name: 3-[6-(3-amino-1-hydroxy-3-oxo-propyl)-12-(2-amino-2-oxo-ethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid CAS Name: 3-[6-(3-amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-[(12-methyl-1-oxotetradecyl)amino]-2,5,8,11,14,17,20,23-octaoxo-9-(phenylmethyl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid IUPAC Name: 3-[6-(3-amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid Traditional Name: 3-[6-(3-amino-1-hydroxy-3-keto-propyl)-12-(2-amino-2-keto-ethyl)-9-benzyl-21-(carboxymethyl)-2,5,8,11,14,17,20,23-octaketo-10,13,25-trimethyl-15,18-dimethylol-24-(12-methyltetradecanoylamino)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propionic acid Formula: C54H84N10O19 MolecularWeight: 1177.30036

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCCCCCCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)O)CO)CO)C)CC(=O)N)C)CC2=CC=CC=C2)C(CC(=O)N)O)CCC(=O)O)C

Isomeric SMILES

CCC(C)CCCCCCCCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)O)CO)CO)C)CC(=O)N)C)CC2=CC=CC=C2)C(CC(=O)N)O)CCC(=O)O)C

InChI

InChI=1S/C54H84N10O19/c1-6-30(2)18-14-11-9-7-8-10-12-17-21-42(70)61-45-31(3)83-54(82)33(22-23-43(71)72)57-51(79)46(39(67)27-41(56)69)62-49(77)37(24-32-19-15-13-16-20-32)63(4)53(81)38(26-40(55)68)64(5)52(80)36(29-66)60-48(76)35(28-65)59-47(75)34(25-44(73)74)58-50(45)78/h13,15-16,19-20,30-31,33-39,45-46,65-67H,6-12,14,17-18,21-29H2,1-5H3,(H2,55,68)(H2,56,69)(H,57,79)(H,58,78)(H,59,75)(H,60,76)(H,61,70)(H,62,77)(H,71,72)(H,73,74)