Geometry & MOs

Info

ID:

229696

PubChem CID:

87568511

Reduced:

N11O15C62H113 (1)

Stoich.:

A11B15C62D113 (1)

Weight, g/mol:

375.256215

ΔHf, kcal/mol:

-794.3

Dipole, Da:

8.72

IP(EA), eV:

 -9.39(-0.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(8R,9R,10R,13S,14R)-3-methoxy-10,13-dimethyl-15,16-dimethylidene-17-prop-2-enyl-1,2,7,8,9,11,12,14-octahydrocyclopenta[a]phenanthrene-17-carbonitrile

Drug info:

PubChemData

Smile

CCCC[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)NC(C(=O)N(C(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)CC(C)C)C)C)C)CC(C)C)C)CC(C)C)C(C)OC)C)CO)C)[C@@H](C)O)O

DOS

IR

Vibrations