Geometry & MOs

Info

ID:

178321

PubChem CID:

76310175

Reduced:

O43N44C164H268 (1)

Stoich.:

A43B44C164D268 (1)

Weight, g/mol:

498.393377

ΔHf, kcal/mol:

-1900.12

Dipole, Da:

43.59

IP(EA), eV:

 -6.06(-2.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-azido-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-cyclohexylpentanamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@](CCCC/C=C\CCCC[C@](C(=O)N[C@H](C(=O)N1)CO)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CN=CN5)N)(C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)CC(C)C

DOS

IR

Vibrations