Geometry & MOs

Info

ID:	52682
PubChem CID:	12015676
Reduced:	BrO6C68H87 (1)
Stoich.:	AB6C68D87 (1)
Weight, g/mol:	1028.653005
ΔH_f, kcal/mol:	-200.91
Dipole, Da:	4.43
IP(EA), eV:	-8.22(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,11,17,23,29,35-hexatert-butyl-42-(oxiran-2-ylmethoxy)heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41-pentol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCCBr)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)C(C)(C)C)CC7=C(C(=CC(=C7)C(C)(C)C)C2)O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)O

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCCBr)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)C(C)(C)C)CC7=C(C(=CC(=C7)C(C)(C)C)C2)O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCCBr)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)CC6=C(C(=CC(=C6)C(C)(C)C)CC7=C(C(=CC(=C7)C(C)(C)C)C2)O)O)C(C)(C)C)C(C)(C)C)C(C)(C)C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):