Geometry & MOs

Info

ID:

45197

PubChem CID:

10509105

Reduced:

N2O2C9H13 (4)

Stoich.:

A2B2C9D13 (4)

Weight, g/mol:

728.304406

ΔHf, kcal/mol:

-351.58

Dipole, Da:

6.05

IP(EA), eV:

 -8.82(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S,5R,6R,9R,12S,13S,14S,16S)-9-acetyloxy-6-(furan-3-yl)-13-hydroxy-16-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-12-(2-methylpropanoyloxy)-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

DOS

IR

Vibrations