Geometry & MOs

Info

ID:

326634

PubChem CID:

126687924

Reduced:

N8O11C47H72 (1)

Stoich.:

A8B11C47D72 (1)

Weight, g/mol:

939.568106

ΔHf, kcal/mol:

-498.05

Dipole, Da:

5.63

IP(EA), eV:

 -9.05(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8S,11S,14S)-14-[[2-[[(2R)-2-[[(2R)-2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-N-[(2S)-1-hydroxypropan-2-yl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2(20),5,15(19),16-pentaene-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)OCCN)O)N

DOS

IR

Vibrations