Geometry & MOs

Info

ID:

15964

PubChem CID:

456555

Reduced:

N5O27C67H89 (1)

Stoich.:

A5B27C67D89 (1)

Weight, g/mol:

1395.574493

ΔHf, kcal/mol:

-1086.46

Dipole, Da:

4.08

IP(EA), eV:

 -9.18(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid;[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-(8-hydroxydeca-2,4,6-trienoyloxymethyl)oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] 7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

Drug info:

PubChemData

Smile

CCC(C)CCC=CC=C(C)C(CC=CC=CC(=O)OC1C(C(OC2(C1O)C3=C(CO2)C=C(C=C3O)O)CO)OC4C(C(C(C(O4)COC(=O)C=CC=CC=CC(CC)O)O)O)O)O.C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N

DOS

IR

Vibrations