Geometry & MOs

Info

ID:

16284

PubChem CID:

463458

Reduced:

NO4C37H61 (1)

Stoich.:

AB4C37D61 (1)

Weight, g/mol:

583.460059

ΔHf, kcal/mol:

-271.96

Dipole, Da:

1.75

IP(EA), eV:

 -9.48(0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]heptanoic 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)O)C)C(=O)NCCCCCCC(=O)O

DOS

IR

Vibrations