Geometry & MOs

Info

ID:

168610

PubChem CID:

74994242

Reduced:

N13O21C55H71 (1)

Stoich.:

A13B21C55D71 (1)

Weight, g/mol:

1547.568345

ΔHf, kcal/mol:

-792.66

Dipole, Da:

12.48

IP(EA), eV:

 -9.34(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,12-diacetyloxy-9-[3-[[5-[[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-5-oxopentanoyl]amino]propanoyloxy]-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)C(C2CN=C(N2C3C(C(C(C(O3)CO)O)O)O)N)O)C(C4CN=C(N4)N)O)CC5=CC6=C(C=C5)N=C(O6)C7=CC=CC=C7OC8C(C(C(C(O8)CO)O)O)O)C9=CC=CC=C9

DOS

IR

Vibrations