Geometry & MOs

Info

ID:

47602

PubChem CID:

10534517

Reduced:

O27C71H102 (1)

Stoich.:

A27B71C102 (1)

Weight, g/mol:

1386.920907

ΔHf, kcal/mol:

-1173.37

Dipole, Da:

9.51

IP(EA), eV:

 -9.47(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dibutyl 2-[(2R,5S,8R,9R,10S,12S,13R,14S,17R,18R,28R,31S,34R,35R,36S,38S,39R,40S,43R,44R)-28-(1,3-dibutoxy-1,3-dioxopropan-2-yl)-8,12,34,38-tetrahydroxy-5,13,18,31,39,44-hexamethyl-21,47-dioxo-22,48-diazaundecacyclo[48.2.2.224,27.12,6.128,32.05,10.09,14.013,17.031,36.035,40.039,43]octapentaconta-1(52),24(57),25,27(56),50,53-hexaen-2-yl]propanedioate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(C=C[C@]3(C2)O)O)O)([C@H](C)OC(=O)C6=CC=CC=C6)O)C)OC(=O)/C=C/C7=CC=CC=C7)C)OC)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)O)OC)OC

DOS

IR

Vibrations