Geometry & MOs

Info

ID:

297347

PubChem CID:

117615712

Reduced:

SO20N21C91H127 (1)

Stoich.:

AB20C21D91E127 (1)

Weight, g/mol:

1780.832337

ΔHf, kcal/mol:

-837.48

Dipole, Da:

18.96

IP(EA), eV:

 -8.69(-0.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22-tetramethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]acetic acid

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=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)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)O)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CC(C)C

DOS

IR

Vibrations