Geometry & MOs

Info

ID:

402538

PubChem CID:

135056320

Reduced:

N6O17C52H82 (1)

Stoich.:

A6B17C52D82 (1)

Weight, g/mol:

780.429607

ΔHf, kcal/mol:

-840.76

Dipole, Da:

6.87

IP(EA), eV:

 -9.15(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,5R,8R,9S,10S,12R,13S,14R,17R)-3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCC2C(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O

DOS

IR

Vibrations