Geometry & MOs

Info

ID:

426330

PubChem CID:

135143425

Reduced:

O2S2N5C36H45 (1)

Stoich.:

A2B2C5D36E45 (1)

Weight, g/mol:

874.51909

ΔHf, kcal/mol:

12.83

Dipole, Da:

2.98

IP(EA), eV:

 -8.17(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-14-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-1-yl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCN(C1=C(C(=C(C=C1)C(C2=NC(=C(S2)C)CN3CCOC4=CC=CC=C4S3)C(C)(C)C(=O)C(C)CC5=CC=CC=C5)C)N)N

DOS

IR

Vibrations