Geometry & MOs

Info

ID:

215437

PubChem CID:

85084731

Reduced:

O8N9C49H69 (1)

Stoich.:

A8B9C49D69 (1)

Weight, g/mol:

912.508251

ΔHf, kcal/mol:

-366.96

Dipole, Da:

11.48

IP(EA), eV:

 -8.44(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CC(CNC(CC(=O)NCC1C2CC3CC(C2)CC1C3)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC6=CC=CC=C6)C(=O)NCCC(=O)O)N

DOS

IR

Vibrations