Geometry & MOs

Info

ID:

223129

PubChem CID:

85334552

Reduced:

O12N19C53H103 (1)

Stoich.:

A12B19C53D103 (1)

Weight, g/mol:

1198.510372

ΔHf, kcal/mol:

-624.78

Dipole, Da:

5.66

IP(EA), eV:

 -9.43(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]ethylsulfanylmethyl]-7-[7-[(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)amino]heptanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)O)N

DOS

IR

Vibrations