Geometry & MOs

Info

ID:

215667

PubChem CID:

85085053

Reduced:

SN11O14C56H73 (1)

Stoich.:

AB11C14D56E73 (1)

Weight, g/mol:

1155.734778

ΔHf, kcal/mol:

-576.99

Dipole, Da:

8.47

IP(EA), eV:

 -8.53(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[2-[[2-[2-[[3-(4-hydroxyphenyl)-2-[[1-(1-methyl-4H-pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations