Geometry & MOs

Info

ID:

17731

PubChem CID:

515620

Reduced:

N3O8C47H81 (1)

Stoich.:

A3B8C47D81 (1)

Weight, g/mol:

815.602367

ΔHf, kcal/mol:

-499.95

Dipole, Da:

6.8

IP(EA), eV:

 -9.38(0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2R,5R,8S)-8-[[(2S)-2-[[(2R)-3-cyclohexyl-2-methylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-1-[[(3R)-2,2-dimethylpentan-3-yl]amino]-9,9-dimethyl-1,4,7-trioxodecan-2-yl]cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)[C@@H](CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CC1CCCCC1)CC(=O)C(C)(C)C)C2(CCCC2)C(=O)O

DOS

IR

Vibrations