Geometry & MOs

Info

ID:

215783

PubChem CID:

85085252

Reduced:

N4O33C99H128 (1)

Stoich.:

A4B33C99D128 (1)

Weight, g/mol:

1924.777847

ΔHf, kcal/mol:

-1259.04

Dipole, Da:

9.53

IP(EA), eV:

 -7.95(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3,4-diacetyloxy-6-[[4-(acetyloxymethyl)-9-[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-methoxycarbonyl-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyoxane-2-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCOC1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=C(C=C(C=C7C)C)C)C8=CC=C(C=C8)OCCCOC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)N4)C1=C(C=C(C=C1C)C)C

DOS

IR

Vibrations