Geometry & MOs

Info

ID:

215475

PubChem CID:

85084794

Reduced:

NO17C50H53 (1)

Stoich.:

AB17C50D53 (1)

Weight, g/mol:

940.402741

ΔHf, kcal/mol:

-604.57

Dipole, Da:

12.18

IP(EA), eV:

 -9.85(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[3-[(13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl)sulfanyl]propanoylamino]octanoic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)CC(=O)O)C)OC(=O)C

DOS

IR

Vibrations