Geometry & MOs

Info

ID:

45128

PubChem CID:

10508210

Reduced:

N3O16C24H41 (1)

Stoich.:

A3B16C24D41 (1)

Weight, g/mol:

628.408752

ΔHf, kcal/mol:

-738.21

Dipole, Da:

8.88

IP(EA), eV:

 -10.02(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-[[(1S)-1-carboxyethyl]carbamoyl]-9-hydroxy-5a,5b,8,11a-tetramethyl-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-8-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](OC([C@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O

DOS

IR

Vibrations