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

Systemtic Name: 2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,30S)-9-(2-azanyl-2-oxidanylidene-ethyl)-21-(3-azanylpropyl)-3-[(4-hydroxyphenyl)methyl]-15-methyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-27-(phenylmethyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]ethanamide Openeye Name: 2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,30S)-9-(2-amino-2-oxo-ethyl)-21-(3-aminopropyl)-27-benzyl-3-[(4-hydroxyphenyl)methyl]-6,24-diisobutyl-18-isopropyl-15-methyl-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-12-yl]acetamide CAS Name: 2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,30S)-9-(2-amino-2-oxoethyl)-21-(3-aminopropyl)-3-[(4-hydroxyphenyl)methyl]-15-methyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-27-(phenylmethyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]acetamide IUPAC Name: 2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,30S)-9-(2-amino-2-oxoethyl)-21-(3-aminopropyl)-27-benzyl-3-[(4-hydroxyphenyl)methyl]-15-methyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]acetamide Traditional Name: 2-[(3S,6R,9S,12S,15S,18S,21S,24S,27R,30S)-9-(2-amino-2-keto-ethyl)-21-(3-aminopropyl)-27-benzyl-3-(4-hydroxybenzyl)-6,24-diisobutyl-18-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-15-methyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]acetamide Formula: C56H83N13O13 MolecularWeight: 1146.33752

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCN)CC(C)C)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC(C)C)CC(=O)N)CC(=O)N

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=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)N1)C(C)C)CCCN)CC(C)C)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)CC(C)C)CC(=O)N)CC(=O)N

InChI

InChI=1S/C56H83N13O13/c1-29(2)23-37-49(75)61-36(15-11-21-57)48(74)68-46(31(5)6)55(81)60-32(7)47(73)62-40(27-44(58)71)52(78)65-41(28-45(59)72)53(79)64-38(24-30(3)4)50(76)67-42(26-34-17-19-35(70)20-18-34)56(82)69-22-12-16-43(69)54(80)66-39(51(77)63-37)25-33-13-9-8-10-14-33/h8-10,13-14,17-20,29-32,36-43,46,70H,11-12,15-16,21-28,57H2,1-7H3,(H2,58,71)(H2,59,72)(H,60,81)(H,61,75)(H,62,73)(H,63,77)(H,64,79)(H,65,78)(H,66,80)(H,67,76)(H,68,74)/t32-,36-,37-,38+,39+,40-,41-,42-,43-,46-/m0/s1