Geometry & MOs

Info

ID:

432966

PubChem CID:

135173103

Reduced:

N3H41C48 (1)

Stoich.:

A3B41C48 (1)

Weight, g/mol:

442.271924

ΔHf, kcal/mol:

244.52

Dipole, Da:

0.73

IP(EA), eV:

 -8.31(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S,4R,8S,9S,11S,12S,13R)-11-methoxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

Drug info:

PubChemData

Smile

C/C=C\C(=C/N)\C1(C2=CC=CC=C2C(=C1/C=C(\C)/C3=CC=C(C=C3)C4=NC(=NC(=C4)C5=CC=CC=C5)C6C=CC=CC=C6)C=C)C7=CC=CC=C7

DOS

IR

Vibrations