Geometry & MOs

Info

ID:

375522

PubChem CID:

134213793

Reduced:

S2N17O18C95H119 (1)

Stoich.:

A2B17C18D95E119 (1)

Weight, g/mol:

1829.872077

ΔHf, kcal/mol:

-588.52

Dipole, Da:

27.97

IP(EA), eV:

 -6.78(-2.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(5S,8S,11S,17S,20S,26S,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-5,8,23-tribenzyl-11-butyl-35-[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-26-(naphthalen-2-ylmethyl)-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=NC5=CC=CC=C5S4)CC6=CNC7=CC=CC=C76)C)CC8=CC=C(C=C8)O)CCC9=CC=CC=C9)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations