Geometry & MOs

Info

ID:	81973
PubChem CID:	49855424
Reduced:	SO5N6H22C25 (1)
Stoich.:	AB5C6D22E25 (1)
Weight, g/mol:	759.293799
ΔH_f, kcal/mol:	-70.24
Dipole, Da:	7.34
IP(EA), eV:	-8.76(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(15S,18S,23S)-18-tert-butyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-23-methyl-17,20-dioxo-12,21,24-trioxa-10,16,19-triazapentacyclo[23.3.1.113,16.02,11.04,9]triaconta-1(29),2,4,6,8,10,25,27-octaene-15-carboxamide

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

CC1=NC(=C2C3=C(CCC4=CC=CC=C43)SC2=N1)N5C6=C(C=N5)C(=O)N(C=N6)[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)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

CC1=NC(=C2C3=C(CCC4=CC=CC=C43)SC2=N1)N5C6=C(C=N5)C(=O)N(C=N6)[C@H]7[C@@H]([C@@H]([C@H](O7)CO)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):