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

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]-24-[[1-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-1,2,3-triazol-4-yl]methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-3,27-bis(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide Openeye Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-3,27-dibenzyl-15-[(4-hydroxyphenyl)methyl]-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaoxo-24-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide 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-3,27-bis(phenylmethyl)-12-propan-2-yl-24-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-2-oxanyl]methyl]-4-triazolyl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide IUPAC Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,27-dibenzyl-15-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-24-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide Traditional Name: 3-[(3R,6S,9S,12S,15S,18S,21S,24R,27S,30S)-21-(2-amino-2-keto-ethyl)-9-(3-aminopropyl)-3,27-dibenzyl-15-(4-hydroxybenzyl)-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-24-[[1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]triazol-4-yl]methyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propionamide Formula: C69H96N16O18 MolecularWeight: 1437.59694

Click to see the large picture

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)N)CC(=O)N)CC4=CN(N=N4)CC5C(C(C(C(O5)OC)O)O)O)CC6=CC=CC=C6)CC7=CC=CC=C7

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)N)CC(=O)N)CC4=CN(N=N4)C[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OC)O)O)O)CC6=CC=CC=C6)CC7=CC=CC=C7

InChI

InChI=1S/C69H96N16O18/c1-36(2)28-45-61(94)80-50(31-39-16-10-7-11-17-39)68(101)85-27-13-19-51(85)66(99)79-46(29-38-14-8-6-9-15-38)62(95)77-48(32-41-34-84(83-82-41)35-52-56(89)57(90)58(91)69(102-5)103-52)63(96)78-49(33-54(72)88)64(97)73-44(24-25-53(71)87)60(93)76-47(30-40-20-22-42(86)23-21-40)65(98)81-55(37(3)4)67(100)74-43(18-12-26-70)59(92)75-45/h6-11,14-17,20-23,34,36-37,43-52,55-58,69,86,89-91H,12-13,18-19,24-33,35,70H2,1-5H3,(H2,71,87)(H2,72,88)(H,73,97)(H,74,100)(H,75,92)(H,76,93)(H,77,95)(H,78,96)(H,79,99)(H,80,94)(H,81,98)/t43-,44-,45-,46-,47-,48+,49-,50+,51-,52+,55-,56+,57-,58+,69-/m0/s1