Geometry & MOs

Info

ID:

408846

PubChem CID:

135081616

Reduced:

O10C27H28 (1)

Stoich.:

A10B27C28 (1)

Weight, g/mol:

373.188295

ΔHf, kcal/mol:

-394.94

Dipole, Da:

5.4

IP(EA), eV:

 -9.15(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,6S,7S)-1,10,10-trimethyl-5-methylsulfonyl-6-phenyl-4-prop-2-enyl-3-oxa-5-aza-4-boratricyclo[5.2.1.02,6]decane

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@@H]4[C@@H]([C@H]([C@H](CO4)OC(=O)C)OC(=O)C=C(C)C)O)O)C=CC=C3O

DOS

IR

Vibrations