Geometry & MOs

Info

ID:

375500

PubChem CID:

134213704

Reduced:

S2O21N23C91H123 (1)

Stoich.:

A2B21C23D91E123 (1)

Weight, g/mol:

1837.861906

ΔHf, kcal/mol:

-649.06

Dipole, Da:

8.44

IP(EA), eV:

 -7.89(-2.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S,9S,15R,18S,21S,24S,30S,33S,36S,39S,42R,44R)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-18-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-39-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)N2[C@@H](CC(=O)O2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC5=CSC6=CC=CC=C65)CO)CC7=CNC8=CC=CC=C87)CC(C)C)CC9=CN=CN9)CC(=O)N)CC1=CC=C(C=C1)O)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations