Geometry & MOs

Info

ID:

223100

PubChem CID:

85334509

Reduced:

SN6O8C25H37 (2)

Stoich.:

AB6C8D25E37 (2)

Weight, g/mol:

1164.19348

ΔHf, kcal/mol:

-704.21

Dipole, Da:

10.57

IP(EA), eV:

 -9.04(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[6-[[6-[[9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-bromo-4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,3-dimethoxy-6-methylbenzenecarbothioate

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(CCSC)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CCCN=C(N)N)N)O

DOS

IR

Vibrations