Geometry & MOs

Info

ID:

319667

PubChem CID:

126656966

Reduced:

IPSN8O9C23H36 (1)

Stoich.:

ABCD8E9F23G36 (1)

Weight, g/mol:

744.38064

ΔHf, kcal/mol:

-297.63

Dipole, Da:

4.02

IP(EA), eV:

 -8.76(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(2S)-3-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxycarbonyl-methylamino]-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]-methylamino]acetic acid

Drug info:

PubChemData

Smile

CCOC(=O)CN(C)C(=O)[C@H](CN(C)S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])NC(=O)[C@H](CCCN=C(N)NPI)NC(=O)C

DOS

IR

Vibrations