Geometry & MOs

Info

ID:	296883
PubChem CID:	117598936
Reduced:	PSN5O12C48H66 (1)
Stoich.:	ABC5D12E48F66 (1)
Weight, g/mol:	680.378515
ΔH_f, kcal/mol:	-521.38
Dipole, Da:	6.93
IP(EA), eV:	-8.91(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,18R,20R,24S,27S)-24-tert-butyl-6-methoxy-22,25-dioxo-11-(3-pyrrolidin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxylic acid

Drug info:

PubChemData

Smile

CCC(CC)(CCP(=O)(O)O)OC1=C2C/C=C\CC[C@@H]3CCC[C@H]3OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)OC2=NC7=CC=CC=C71)C8CCCC8

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

CCC(CC)(CCP(=O)(O)O)OC1=C2C/C=C\CC[C@@H]3CCC[C@H]3OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)OC2=NC7=CC=CC=C71)C8CCCC8

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

CCC(CC)(CCP(=O)(O)O)OC1=C2C/C=C\CC[C@@H]3CCC[C@H]3OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6)OC2=NC7=CC=CC=C71)C8CCCC8

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):