IUPAC Name :(3S,6S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-3,6-bis(2-methylpropyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
InChI :InChI=1/C57H77N9O9S/c1-8-36(6)49-56(73)59-42(25-27-76(7)75)50(67)60-43(28-34(2)3)51(68)64-47(29-35(4)5)57(74)66-26-17-24-48(66)55(72)63-45(31-38-20-13-10-14-21-38)53(70)61-44(30-37-18-11-9-12-19-37)52(69)62-46(54(71)65-49)32-39-33-58-41-23-16-15-22-40(39)41/h9-16,18-23,33-36,42-49,58H,8,17,24-32H2,1-7H3,(H,59,73)(H,60,67)(H,61,70)(H,62,69)(H,63,72)(H,64,68)(H,65,71)/t36-,42?,43-,44-,45-,46-,47-,48-,49-,76?/m0/s1
Std.InChI: InChI=1S/C57H77N9O9S/c1-8-36(6)49-56(73)59-42(25-27-76(7)75)50(67)60-43(28-34(2)3)51(68)64-47(29-35(4)5)57(74)66-26-17-24-48(66)55(72)63-45(31-38-20-13-10-14-21-38)53(70)61-44(30-37-18-11-9-12-19-37)52(69)62-46(54(71)65-49)32-39-33-58-41-23-16-15-22-40(39)41/h9-16,18-23,33-36,42-49,58H,8,17,24-32H2,1-7H3,(H,59,73)(H,60,67)(H,61,70)(H,62,69)(H,63,72)(H,64,68)(H,65,71)/t36-,42?,43-,44-,45-,46-,47-,48-,49-,76?/m0/s1
InChIKey :KUHQLWAMGHDHTC-IOGYWNGOBN
Std.InChIKey: KUHQLWAMGHDHTC-IOGYWNGOSA-N
SMILES :CC[C@H](C)[C@H]1C(=O)NC(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)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(C)C)CC(C)C)CCS(=O)C
Molar Refractivity :292.65 ± 0.5 cm3 (est)
Parachor :2176.9 ± 8.0 cm3 (est)
Index of Refraction :1.647 ± 0.05
(est)
Surface Tension :53.5 ± 7.0 dyne/cm (est)
Density :1.32 ± 0.1 g/cm3 (est)
Polarizability :116.01 ± 0.5 10-24cm3 (est)