Geometry & MOs

Info

ID:

169078

PubChem CID:

75061292

Reduced:

O31C63H102 (1)

Stoich.:

A31B63C102 (1)

Weight, g/mol:

1340.624856

ΔHf, kcal/mol:

-1454.29

Dipole, Da:

6.98

IP(EA), eV:

 -9.51(0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3OC4C(C(CO4)(CO)O)O)O)OC5C(C(COC5OC(=O)C67CCC(CC6C8=CCC9C1(CC(C(C(C1C(CC9(C8(CC7)C)C)O)(C)CO)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)C)O)O)O)O

DOS

IR

Vibrations