Geometry & MOs

Info

ID:

16211

PubChem CID:

461684

Reduced:

SN2O19C38H42 (1)

Stoich.:

AB2C19D38E42 (1)

Weight, g/mol:

862.210248

ΔHf, kcal/mol:

-736.1

Dipole, Da:

8.84

IP(EA), eV:

 -9.31(-2.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-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]methanesulfonic 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)NCS(=O)(=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