Geometry & MOs

Info

ID:

297337

PubChem CID:

117615346

Reduced:

PSN16O17C93H119 (1)

Stoich.:

ABC16D17E93F119 (1)

Weight, g/mol:

1826.873554

ΔHf, kcal/mol:

-542.52

Dipole, Da:

27.79

IP(EA), eV:

 -6.97(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-26-[[4-(aminomethyl)phenyl]methyl]-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-11-butyl-5-[(4-fluorophenyl)methyl]-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-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(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CC2=CC=CC=C2)C)CC3=CC=CC=C3)C(=O)NCC(=O)N)CC(C)C)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)C)CC7=CC=C(C=C7)O)CC8=CC=CC=C8)C)C(C)C)CC(=P)O)C

DOS

IR

Vibrations