Geometry & MOs

Info

ID:

312797

PubChem CID:

126608759

Reduced:

NS2O11H35C38 (1)

Stoich.:

AB2C11D35E38 (1)

Weight, g/mol:

955.399035

ΔHf, kcal/mol:

-392.21

Dipole, Da:

11.18

IP(EA), eV:

 -9.04(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S,3R,7S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-2-phenacyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2S,3S)-2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoyloxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

Drug info:

PubChemData

Smile

CC1=CC2=C(C(=C1)CC3=C(C(=CC(=C3)S(=O)(=O)O)CC4=CC(=CC(=C4O)CC5=CC(=CC(=C5O)C2)S(=O)(=O)O)C6=CC=C(C=C6)CC(=O)NC)O)O

DOS

IR

Vibrations