Geometry & MOs

Info

ID:

10727

PubChem CID:

107458

Reduced:

O7C29H46 (1)

Stoich.:

A7B29C46 (1)

Weight, g/mol:

506.324354

ΔHf, kcal/mol:

-379.78

Dipole, Da:

2.41

IP(EA), eV:

 -10.12(0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)O)C

DOS

IR

Vibrations