Geometry & MOs

Info

ID:

449929

PubChem CID:

135302636

Reduced:

S2N5O5C66H107 (1)

Stoich.:

A2B5C5D66E107 (1)

Weight, g/mol:

420.32396

ΔHf, kcal/mol:

-245.87

Dipole, Da:

10.43

IP(EA), eV:

 -8.57(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC/C=C\C/C=C\CCCCCCCCC1(OC(CO1)CCN(CCCCNC(=O)CCCOC2=CC=C(C=C2)/C(=N/NC(=O)CCSSC3=CC=CC=N3)/C)C)CCCCCCCC/C=C\C/C=C\CCCCC

DOS

IR

Vibrations