Geometry & MOs

Info

ID:

84061

PubChem CID:

49863963

Reduced:

SN15O29C81H105 (1)

Stoich.:

AB15C29D81E105 (1)

Weight, g/mol:

1835.690619

ΔHf, kcal/mol:

-1190.66

Dipole, Da:

11.29

IP(EA), eV:

 -8.8(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[3-[1-[3-[[(6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,8,10a,12-tetrahydroxy-5-methyl-10,11-dioxo-6a,7-dihydro-6H-tetracen-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethoxy]ethylcarbamoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]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)C5=CC=C(C=C5)/C=N/OCC(=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