3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid

Systemtic Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid Openeye Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid CAS Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,24,27-tris(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid IUPAC Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanoic acid Traditional Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-keto-ethyl)-9-(3-aminopropyl)-3,24,27-tribenzyl-15-(4-hydroxybenzyl)-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propionic acid Formula: C66H86N12O14 MolecularWeight: 1271.46104

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)O)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6

Isomeric SMILES

CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)O)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6

InChI

InChI=1S/C66H86N12O14/c1-38(2)32-47-59(85)76-52(36-42-20-12-7-13-21-42)66(92)78-31-15-23-53(78)64(90)75-49(34-41-18-10-6-11-19-41)61(87)73-48(33-40-16-8-5-9-17-40)60(86)74-51(37-54(68)80)62(88)69-46(28-29-55(81)82)58(84)72-50(35-43-24-26-44(79)27-25-43)63(89)77-56(39(3)4)65(91)70-45(22-14-30-67)57(83)71-47/h5-13,16-21,24-27,38-39,45-53,56,79H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,80)(H,69,88)(H,70,91)(H,71,83)(H,72,84)(H,73,87)(H,74,86)(H,75,90)(H,76,85)(H,77,89)(H,81,82)/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1