Geometry & MOs

Info

ID:

17246

PubChem CID:

490203

Reduced:

N5O11C43H57 (1)

Stoich.:

A5B11C43D57 (1)

Weight, g/mol:

819.405458

ΔHf, kcal/mol:

-400.16

Dipole, Da:

7.3

IP(EA), eV:

 -8.27(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(4-methylpiperazin-1-yl)-6,23-dioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate

Drug info:

PubChemData

Smile

C[C@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2NC(=N5)N6CCN(CC6)C)O)C

DOS

IR

Vibrations