Geometry & MOs

Info

ID:

223204

PubChem CID:

85334680

Reduced:

S4N13O19C51H81 (1)

Stoich.:

A4B13C19D51E81 (1)

Weight, g/mol:

1307.2881

ΔHf, kcal/mol:

-893.88

Dipole, Da:

7.88

IP(EA), eV:

 -8.83(-0.49)

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-hydroxy-5-[4-methoxy-5-(methylamino)oxan-2-yl]oxy-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

CCC(C)C(C(=O)NC(CS)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(C(C)O)N

DOS

IR

Vibrations