Geometry & MOs

Info

ID:

12057

PubChem CID:

128408

Reduced:

NO6C33H49 (1)

Stoich.:

AB6C33D49 (1)

Weight, g/mol:

555.355988

ΔHf, kcal/mol:

-317.3

Dipole, Da:

4.42

IP(EA), eV:

 -9.26(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-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]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)[C@H]2CCC3[C@@]2([C@H](CC4C3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C

DOS

IR

Vibrations