Geometry & MOs

Info

ID:

398351

PubChem CID:

135032920

Reduced:

NSO11C43H51 (1)

Stoich.:

ABC11D43E51 (1)

Weight, g/mol:

442.417466

ΔHf, kcal/mol:

-375.13

Dipole, Da:

2.84

IP(EA), eV:

 -9.06(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,8S,9R,10S,13R,14R,17R)-3-methoxy-8,9,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene

Drug info:

PubChemData

Smile

CC1[C@@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C(C2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC)COCC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)OC(=O)C

DOS

IR

Vibrations