Geometry & MOs

Info

ID:

313570

PubChem CID:

126615947

Reduced:

N7O9C40H41 (1)

Stoich.:

A7B9C40D41 (1)

Weight, g/mol:

1423.647538

ΔHf, kcal/mol:

-247.28

Dipole, Da:

10.5

IP(EA), eV:

 -8.66(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-[4-[[1-[1-[[4-[(3Z)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-oxo-1,2,4-triazolidin-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]amino]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CCNC(=O)C1=C(/C(=C/2\C=C(C(=CC2=O)O)C(C)C)/ON1)C3=CC=C(C=C3)CN4CCN(CC4)C(=O)NC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O

DOS

IR

Vibrations