Geometry & MOs

Info

ID:

7324

PubChem CID:

72163

Reduced:

N5O9C51H69 (1)

Stoich.:

A5B9C51D69 (1)

Weight, g/mol:

895.509529

ΔHf, kcal/mol:

-314.42

Dipole, Da:

6.29

IP(EA), eV:

 -8.18(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[(2S,3S)-1-ethoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)OCC)NC(=O)[C@@]1([C@H]2[C@]3(CCN4[C@H]3[C@]([C@H]1O)(C=CC4)CC)C5=CC(=C(C=C5N2C)OC)[C@]6(C[C@H]7C[C@](CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)O

DOS

IR

Vibrations