Geometry & MOs

Info

ID:

13752

PubChem CID:

397624

Reduced:

O2C12H19 (4)

Stoich.:

A2B12C19 (4)

Weight, g/mol:

780.554019

ΔHf, kcal/mol:

-494.66

Dipole, Da:

4.93

IP(EA), eV:

 -9.94(0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[2-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-2-oxoethyl]cyclopentyl]acetic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC6(CCCC6)CC(=O)O)C)COC(=O)CC7(CCCC7)CC(=O)O

DOS

IR

Vibrations