Geometry & MOs

Info

ID:

311635

PubChem CID:

126595886

Reduced:

SN7O7C49H83 (1)

Stoich.:

AB7C7D49E83 (1)

Weight, g/mol:

846.583028

ΔHf, kcal/mol:

-322.47

Dipole, Da:

7.21

IP(EA), eV:

 -8.27(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-[methyl-[2-[2-(methylamino)ethoxy]ethyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate

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)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)CCOCCN(C)C(C)C

DOS

IR

Vibrations