Geometry & MOs

Info

ID:

329200

PubChem CID:

126731924

Reduced:

SN6O12C43H62 (1)

Stoich.:

AB6C12D43E62 (1)

Weight, g/mol:

1131.575317

ΔHf, kcal/mol:

-531.99

Dipole, Da:

7.76

IP(EA), eV:

 -8.47(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,10R,13S)-10-amino-7-[[(2S)-6-amino-2-[[(2R)-3-[[4-(4-butylphenyl)benzoyl]amino]-2-methylpropanoyl]amino]hexanoyl]-methylamino]-13-[[(1R)-1-amino-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyl]-18-hydroxy-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] 2-methylpropyl carbonate

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@@H](CC2=CC(=C(C=C2)OCCNC(=O)OC(C)(C)C)C3=C(C=CC(=C3)[C@@H](C(=O)N1)N(C)C(=O)[C@H](CCSC)NC(=O)C)OCCNC(=O)OC(C)(C)C)C(=O)OC

DOS

IR

Vibrations