Geometry & MOs

Info

ID:

124874

PubChem CID:

50900973

Reduced:

O2N4C29H38 (2)

Stoich.:

A2B4C29D38 (2)

Weight, g/mol:

378.240624

ΔHf, kcal/mol:

-132.53

Dipole, Da:

4.53

IP(EA), eV:

 -8.27(-2.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,4R,4aR,4bS,8aR,9S,10aR)-9-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-4-yl] acetate

Drug info:

PubChemData

Smile

CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=C4C5=C2C(=C6C(=C5C(=O)N(C4=O)C(CCCCCC)CCCCCC)N=C(N6)C7=CC=C(C=C7)N(C)C)C1=O)N=C(N3)C8=CC=C(C=C8)N(C)C

DOS

IR

Vibrations