Geometry & MOs

Info

ID:

215454

PubChem CID:

85084757

Reduced:

N5O7C21H29 (2)

Stoich.:

A5B7C21D29 (2)

Weight, g/mol:

926.523901

ΔHf, kcal/mol:

-543.99

Dipole, Da:

4.39

IP(EA), eV:

 -8.22(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CC2=CC(=C(C=C2)O)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(CC(=O)O)NCC3=CC=CC=C3N

DOS

IR

Vibrations