Geometry & MOs

Info

ID:

398412

PubChem CID:

135033180

Reduced:

SF4O6N7C27H27 (1)

Stoich.:

AB4C6D7E27F27 (1)

Weight, g/mol:

1688.604448

ΔHf, kcal/mol:

-305.01

Dipole, Da:

7.42

IP(EA), eV:

 -9.0(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-3-[[5-[(5E)-5-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-3,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]butoxyimino]pent-1-ynyl]-1-[3-[(4-methylpyridin-2-yl)amino]propyl]triazole-4-carbonyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=NC=C1)NCCCN2C(=C(N=N2)C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)C3=CC(=C(C=C3)F)C(F)(F)F)C#CCCC=O

DOS

IR

Vibrations