Geometry & MOs

Info

ID:

14097

PubChem CID:

404166

Reduced:

O17C54H82 (1)

Stoich.:

A17B54C82 (1)

Weight, g/mol:

1002.555201

ΔHf, kcal/mol:

-775.8

Dipole, Da:

5.24

IP(EA), eV:

 -9.34(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,5S,8R,9S,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-14-hydroxy-10,13-dimethyl-16-(3-methylbutanoyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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@@H]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)C)C)C)O)OC)O

DOS

IR

Vibrations