Geometry & MOs

Info

ID:

59622

PubChem CID:

24890550

Reduced:

S5N13O19H61C62 (1)

Stoich.:

A5B13C19D61E62 (1)

Weight, g/mol:

1521.370506

ΔHf, kcal/mol:

-450.65

Dipole, Da:

12.41

IP(EA), eV:

 -8.96(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[2-[(21E)-30-[5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-9,52-dihydroxy-18-(1-hydroxyethyl)-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N,N-dimethylacetamide

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2C3C4C5=NC(=CS5)C(=O)NC(COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)NC(C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)C(C)O)O)C1=NC(=CS1)C(=O)NC1(CC1)C(=O)O)(C)O)N(C)C

DOS

IR

Vibrations