Geometry & MOs

Info

ID:	127705
PubChem CID:	51012577
Reduced:	NO3C17H24 (1)
Stoich.:	AB3C17D24 (1)
Weight, g/mol:	344.162374
ΔH_f, kcal/mol:	-97.5
Dipole, Da:	3.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767738
Charge, e:	0

Chem-info

IUPAC name:

(1R,4S,6S,9S,10S,12R,14S,15R,16S)-12-(furan-3-yl)-10,15,16-trimethyl-2,5,13-trioxapentacyclo[7.5.1.110,14.04,6.04,15]hexadecan-3-one

Drug info:

PubChemData

Smile

C1CCC(=CC1)CCNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)[O-]

DOS

IR

Vibrations