Geometry & MOs

Info

ID:

16197

PubChem CID:

461263

Reduced:

O7C34H54 (1)

Stoich.:

A7B34C54 (1)

Weight, g/mol:

574.386954

ΔHf, kcal/mol:

-391.83

Dipole, Da:

6.06

IP(EA), eV:

 -10.03(0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[2-(carboxymethoxy)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]chrysene-3a-carboxylic 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)COCC(=O)O)C)C(=O)O

DOS

IR

Vibrations