Geometry & MOs

Info

ID:	315846
PubChem CID:	126629051
Reduced:	N3O4C18H26 (2)
Stoich.:	A3B4C18D26 (2)
Weight, g/mol:	664.358448
ΔH_f, kcal/mol:	-332.17
Dipole, Da:	3.1
IP(EA), eV:	-8.94(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2R,5S,11S,14S,21E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-20-carboxylate

Drug info:

PubChemData

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

C[C@H](C1=NN=C2C=CC(=CC2=C1)/C=C/CC(=O)OC(C)(C)C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

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

C[C@H](C1=NN=C2C=CC(=CC2=C1)/C=C/CC(=O)OC(C)(C)C)OC(=O)[C@@H]3CCCN(N3)C(=O)[C@H](C)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):