Geometry & MOs

Info

ID:

310154

PubChem CID:

126575711

Reduced:

N10O13C59H106 (1)

Stoich.:

A10B13C59D106 (1)

Weight, g/mol:

1404.957126

ΔHf, kcal/mol:

-698.67

Dipole, Da:

5.11

IP(EA), eV:

 -9.29(0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[acetyl(methyl)amino]ethyl (2S)-2-[[(E,2S,3R,4R)-3-acetyloxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-4-methoxy-3-methyl-2-[methyl-[(2S)-2-(methylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methyloct-6-enoyl]amino]butanoate

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)OCCN(C)C(=O)C)NC(=O)[C@H]([C@@H]([C@H](C)C/C=C/C)OC(=O)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)N

DOS

IR

Vibrations