Geometry & MOs

Info

ID:

15727

PubChem CID:

448090

Reduced:

S2N11O11C45H56 (1)

Stoich.:

A2B11C11D45E56 (1)

Weight, g/mol:

990.360219

ΔHf, kcal/mol:

-314.24

Dipole, Da:

13.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.794366

Charge, e:

 1

Chem-info

IUPAC name:

[2-[[(3S,6R,9S,11R,15R,20R,23S,26S)-20-carbamoyl-3-(2-carboxyethyl)-11-hydroxy-6,23-bis(1H-indol-3-ylmethyl)-2,5,8,14,22,25-hexaoxo-17,18-dithia-1,4,7,13,21,24-hexazatricyclo[24.3.0.09,13]nonacosan-15-yl]amino]-2-oxoethyl]azanium

Drug info:

PubChemData

Smile

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C1)CCC(=O)O)CC4=CNC5=CC=CC=C54)O)NC(=O)C[NH3+])C(=O)N)CC6=CNC7=CC=CC=C76

DOS

IR

Vibrations