Geometry & MOs

Info

ID:

296730

PubChem CID:

117590684

Reduced:

O17C69H100 (1)

Stoich.:

A17B69C100 (1)

Weight, g/mol:

691.314517

ΔHf, kcal/mol:

-768.19

Dipole, Da:

8.58

IP(EA), eV:

 -8.9(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole;17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol

Drug info:

PubChemData

Smile

CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C

DOS

IR

Vibrations