Geometry & MOs

Info

ID:	328447
PubChem CID:	126723093
Reduced:	SO2N6C22H24 (1)
Stoich.:	AB2C6D22E24 (1)
Weight, g/mol:	646.371698
ΔH_f, kcal/mol:	33.23
Dipole, Da:	7.16
IP(EA), eV:	-8.98(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2S,5R,8S,13R,15R)-2-hydroxy-13-methyl-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-4,9,12,16-tetraoxatetracyclo[8.6.0.03,8.011,15]hexadecan-5-yl]-3-[(3S,4R)-4-methoxy-2-[[(2R,4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]propan-2-one

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

CCNC(=O)NC1=NC2=CC(=CC(=C2S1)/C(=C/C=C)/N=CC)C3=CN=C(N=C3)[C@@H](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

CCNC(=O)NC1=NC2=CC(=CC(=C2S1)/C(=C/C=C)/N=CC)C3=CN=C(N=C3)[C@@H](C)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):