Geometry & MOs

Info

ID:

379373

PubChem CID:

134419214

Reduced:

O2N3C30H50 (1)

Stoich.:

A2B3C30D50 (1)

Weight, g/mol:

462.309372

ΔHf, kcal/mol:

-21.04

Dipole, Da:

7.49

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.873111

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3R,4S,5S,6R,7S,8R,11S,16S,17R,18E)-4-(2-aminoethylamino)-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-methylidene-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-6-ol

Drug info:

PubChemData

Smile

C[C@H](C(C)(C)C)OC(=O)C1=CC=C(C=C1)C[N+]23CC[N+](CC2)(CC3)CCC[N+]45CCC(CC4)CC5

DOS

IR

Vibrations