Geometry & MOs

Info

ID:

326659

PubChem CID:

126687960

Reduced:

N9O12C51H77 (1)

Stoich.:

A9B12C51D77 (1)

Weight, g/mol:

1048.595718

ΔHf, kcal/mol:

-529.37

Dipole, Da:

3.68

IP(EA), eV:

 -9.16(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8S,11S,14S)-14-[[2-[[(2S)-2-amino-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]-methylamino]-N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@@H](C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)N[C@H](C)C(=O)C(=O)N(C)C)O)N

DOS

IR

Vibrations