Geometry & MOs

Info

ID:

411190

PubChem CID:

135084001

Reduced:

CrPO3C21H30 (2)

Stoich.:

ABC3D21E30 (2)

Weight, g/mol:

843.240616

ΔHf, kcal/mol:

-64.22

Dipole, Da:

3.08

IP(EA), eV:

 -6.27(0.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,13E,20R)-7-amino-4-chloro-20-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-25-hydroxy-9-oxo-2,10-dioxatetracyclo[11.7.3.23,6.016,20]pentacosa-3(25),4,6(24),13(23),16,18-hexaen-14,21-diyn-12-yl] 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)P=PC2=C(C=C(C=C2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].[Cr]

DOS

IR

Vibrations