Geometry & MOs

Info

ID:

181566

PubChem CID:

76761385

Reduced:

S2N7O49C103H131 (1)

Stoich.:

A2B7C49D103E131 (1)

Weight, g/mol:

2314.744911

ΔHf, kcal/mol:

-1936.51

Dipole, Da:

7.65

IP(EA), eV:

 -9.1(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(19-ethyl-14,18-dioxo-16-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[[2-[[25-[[3-[[2-[(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl)oxy]-2-oxoethyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]acetate

Drug info:

PubChemData

Smile

CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)CNC(=O)C(CC(=O)CCOCCOCCC(=O)C)CSCC6C7C(C(C(O6)OC8C(OC(C(C8O)O)OC9C(OC(C(C9O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(O7)C(C1O)O)CO)CO)CO)CSCC(C(=O)NCC(=O)OC1(C2=C(COC1=O)C(=O)N1CC3=CC4=CC=CC=C4N=C3C1=C2)CC)NC)CO)CO)O)O

DOS

IR

Vibrations