Geometry & MOs

Info

ID:

85305

PubChem CID:

49873590

Reduced:

O15C31H50 (2)

Stoich.:

A15B31C50 (2)

Weight, g/mol:

1242.588077

ΔHf, kcal/mol:

-1394.35

Dipole, Da:

1.9

IP(EA), eV:

 -9.36(0.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,6R,12S,15R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC1CC[C@@]2(C(C3C(O2)C[C@@H]4C3(CC[C@H]5[C@H]4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)C)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)O)C)C)C)OC1

DOS

IR

Vibrations