Geometry & MOs

Info

ID:

219914

PubChem CID:

85165037

Reduced:

SN5O7C30H41 (1)

Stoich.:

AB5C7D30E41 (1)

Weight, g/mol:

615.377118

ΔHf, kcal/mol:

-301.18

Dipole, Da:

5.17

IP(EA), eV:

 -8.98(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(8-carboxy-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl)amino]pentanedioic acid

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)NC1=NC(=O)C2CC(CN=C2N1)CCC3=C4CCCCC4=C(S3)C(=O)NC(CCC(=O)OC)C(=O)OC

DOS

IR

Vibrations