Geometry & MOs

Info

ID:	47169
PubChem CID:	10530167
Reduced:	ON4C27H31 (1)
Stoich.:	AB4C27D31 (1)
Weight, g/mol:	526.233346
ΔH_f, kcal/mol:	57.19
Dipole, Da:	14.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.213433
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,3R,4R,6S)-2-acetyloxy-4-chloro-3-hydroxy-6-[(3R,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methylcyclohexyl] (Z)-2-methylbut-2-enoate

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=CC(=[N+](C(=C1)C(C)(C)C)NC(=O)C2=CC=CC3=NC4=CC=CC=C4N=C32)C(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

CC1=CC(=[N+](C(=C1)C(C)(C)C)NC(=O)C2=CC=CC3=NC4=CC=CC=C4N=C32)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):