Geometry & MOs

Info

ID:

80347

PubChem CID:

49834103

Reduced:

S2N6O9C39H48 (1)

Stoich.:

A2B6C9D39E48 (1)

Weight, g/mol:

778.299613

ΔHf, kcal/mol:

-294.1

Dipole, Da:

10.51

IP(EA), eV:

 -9.06(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,25S,31Z,33S,38S)-N-cyclopropylsulfonyl-5,23,37,39-tetraoxo-16,19,22-trioxa-1,4,24,36,42-pentazahexacyclo[23.13.1.13,38.16,10.111,15.033,35]dotetraconta-6,8,10(42),11(41),12,14,31-heptaene-35-carboxamide

Drug info:

PubChemData

Smile

CC1([C@H]2C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(C[C@H]4/C=C/CCS1)C(=O)NS(=O)(=O)C5CC5)NC(=O)C6=CC=CC(=N6)C7=CC(=CC=C7)OCCCCCOC(=O)N2)C

DOS

IR

Vibrations