IUPAC Name :(3S,6S,9S,12S,18S)-6-[(2S)-butan-2-yl]-3-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
InChI :InChI=1/C33H50N6O7/c1-7-20(6)28-32(45)36-24(16-21-10-12-22(40)13-11-21)33(46)39-14-8-9-25(39)30(43)34-17-26(41)35-23(15-18(2)3)29(42)37-27(19(4)5)31(44)38-28/h10-13,18-20,23-25,27-28,40H,7-9,14-17H2,1-6H3,(H,34,43)(H,35,41)(H,36,45)(H,37,42)(H,38,44)/t20-,23-,24-,25-,27-,28-/m0/s1
Std.InChI: InChI=1S/C33H50N6O7/c1-7-20(6)28-32(45)36-24(16-21-10-12-22(40)13-11-21)33(46)39-14-8-9-25(39)30(43)34-17-26(41)35-23(15-18(2)3)29(42)37-27(19(4)5)31(44)38-28/h10-13,18-20,23-25,27-28,40H,7-9,14-17H2,1-6H3,(H,34,43)(H,35,41)(H,36,45)(H,37,42)(H,38,44)/t20-,23-,24-,25-,27-,28-/m0/s1
InChIKey :NBHAQSGXFBJPBJ-TYCCIHQKBO
Std.InChIKey: NBHAQSGXFBJPBJ-TYCCIHQKSA-N
SMILES :CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC3=CC=C(C=C3)O
Molar Refractivity :171.07 ± 0.5 cm3 (est)
Parachor :1291.6 ± 8.0 cm3 (est)
Index of Refraction :1.619 ± 0.05
(est)
Surface Tension :49.4 ± 7.0 dyne/cm (est)
Density :1.31 ± 0.1 g/cm3 (est)
Polarizability :67.81 ± 0.5 10-24cm3 (est)