Geometry & MOs

Info

ID:

320751

PubChem CID:

126663186

Reduced:

N7O15C61H105 (1)

Stoich.:

A7B15C61D105 (1)

Weight, g/mol:

1175.766866

ΔHf, kcal/mol:

-773.7

Dipole, Da:

4.84

IP(EA), eV:

 -8.95(0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-methoxyethyl] 5-[[1-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxy]-1-oxopropan-2-yl]amino]-5-oxopentanoate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NCCCOC(=O)[C@@H](C)NC(=O)CCCC(=O)OCC(OC)OC(CC(C)(C)C)CO)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C

DOS

IR

Vibrations