Geometry & MOs

Info

ID:

14096

PubChem CID:

404164

Reduced:

O9C27H41 (2)

Stoich.:

A9B27C41 (2)

Weight, g/mol:

1018.550116

ΔHf, kcal/mol:

-831.54

Dipole, Da:

5.3

IP(EA), eV:

 -9.65(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5S,8S,9R,10S,13R,14S,15R,16S,17R)-17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] benzoate

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5CC[C@]7([C@@]6([C@@H]([C@H]([C@@H]7C(=O)C)OC(=O)CC(C)C)OC(=O)C8=CC=CC=C8)O)C)O)C)C)C)O)OC)O

DOS

IR

Vibrations