Geometry & MOs

Info

ID:

326607

PubChem CID:

126687874

Reduced:

SN8O12C46H70 (1)

Stoich.:

AB8C12D46E70 (1)

Weight, g/mol:

939.531721

ΔHf, kcal/mol:

-537.07

Dipole, Da:

9.73

IP(EA), eV:

 -9.05(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10S,13S)-N-(2,3-dihydroxypropyl)-13-[[2-[[(2R)-2-[[2-[hexadecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,17-dihydroxy-10-methyl-9,12-dioxo-8,11-diazatricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-7-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)NS(=O)(=O)C)O)N

DOS

IR

Vibrations