Geometry & MOs

Info

ID:

186690

PubChem CID:

77467830

Reduced:

N3O5C42H61 (1)

Stoich.:

A3B5C42D61 (1)

Weight, g/mol:

685.445472

ΔHf, kcal/mol:

-180.95

Dipole, Da:

7.23

IP(EA), eV:

 -8.99(-0.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]carbamoyl]piperazine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NC(=O)N(CCC(=O)O)CCN

DOS

IR

Vibrations