Geometry & MOs

Info

ID:

17140

PubChem CID:

485635

Reduced:

S6O9N14C52H54 (1)

Stoich.:

A6B9C14D52E54 (1)

Weight, g/mol:

1210.252246

ΔHf, kcal/mol:

-143.29

Dipole, Da:

1.72

IP(EA), eV:

 -8.94(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(2-hydroxyethylamino)ethyl]-2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NCCNCCO)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C

DOS

IR

Vibrations