Geometry & MOs

Info

ID:

447098

PubChem CID:

135280288

Reduced:

N2O8C47H68 (1)

Stoich.:

A2B8C47D68 (1)

Weight, g/mol:

856.535015

ΔHf, kcal/mol:

-416.23

Dipole, Da:

9.59

IP(EA), eV:

 -9.37(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S)-3-[[(3aR,5aR,5bR,8R,9S,11aS,13aS)-5a,5b,8,11a-tetramethyl-3a-[[2-methyl-2-[(2-morpholin-4-ylpyridine-3-carbonyl)amino]propanoyl]amino]-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H](CC[C@]2(C1CC[C@@]3(C2CC[C@H]4[C@]3(CC[C@@]5(C4=C(C(=O)C5)C(C)C)NC(=O)C(C)(C)NC(=O)C6=C(OC(=C6)C)C)C)C)C)OC(=O)[C@H]7C[C@H](C7(C)C)C(=O)O

DOS

IR

Vibrations