Geometry & MOs

Info

ID:

7345

PubChem CID:

72204

Reduced:

NO9C20H22 (2)

Stoich.:

AB9C20D22 (2)

Weight, g/mol:

840.258913

ΔHf, kcal/mol:

-729.01

Dipole, Da:

3.28

IP(EA), eV:

 -9.35(-2.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(5S,6R)-1,6,9,14-tetrahydroxy-5-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)NC

DOS

IR

Vibrations