Geometry & MOs

Info

ID:

215706

PubChem CID:

85085117

Reduced:

O12N17C59H85 (1)

Stoich.:

A12B17C59D85 (1)

Weight, g/mol:

1225.624403

ΔHf, kcal/mol:

-465.0

Dipole, Da:

3.44

IP(EA), eV:

 -8.8(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-trihydroxy-6-[[5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]oxan-2-yl]methyl 2-(methylamino)benzoate

Drug info:

PubChemData

Smile

CCNC(=O)C1CCN1CC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6

DOS

IR

Vibrations