Geometry & MOs

Info

ID:

84062

PubChem CID:

49863964

Reduced:

S2N15O30C81H109 (1)

Stoich.:

A2B15C30D81E109 (1)

Weight, g/mol:

1536.633028

ΔHf, kcal/mol:

-1261.86

Dipole, Da:

8.64

IP(EA), eV:

 -8.38(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[2-[2-[2-[2-[[(6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-7-(dimethylamino)-1,10a,12-trihydroxy-5-methyl-8,10,11-trioxo-6a,7-dihydro-6H-tetracen-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-amino-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC1=C2C=CC(=C(C2=C(C3=C1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O)NC(=O)CCN5C(=O)CC(C5=O)SCCC(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)NCCOCCOCCOCC(=O)N

DOS

IR

Vibrations