Geometry & MOs

Info

ID:

16287

PubChem CID:

463524

Reduced:

NO5C41H69 (1)

Stoich.:

AB5C41D69 (1)

Weight, g/mol:

655.517574

ΔHf, kcal/mol:

-333.88

Dipole, Da:

4.81

IP(EA), eV:

 -9.48(0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[[(1R,3aS,5aR,5bR,7aR,9R,10S,11aR,11bR,13bR)-9,10-dihydroxy-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]undecanoic acid

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@@H]([C@@H](C5(C)C)O)O)C)C)C(=O)NCCCCCCCCCCC(=O)O

DOS

IR

Vibrations