Geometry & MOs

Info

ID:

191466

PubChem CID:

78149098

Reduced:

BN7O11C75H100 (1)

Stoich.:

AB7C11D75E100 (1)

Weight, g/mol:

1315.6679

ΔHf, kcal/mol:

-524.18

Dipole, Da:

7.45

IP(EA), eV:

 -9.14(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[6-[[1-[[1-[[1-[[1-[[4-bromo-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexyl]carbamate

Drug info:

PubChemData

Smile

B1(OC2CC3CC(C3(C)C)C2(O1)C)C(CC4=CC=CC=C4)NC(=O)C(CCCC)NC(=O)C(CCC(=O)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)NC(=O)C(COC(C)(C)C)NC(=O)C(CC8=CC=CC=C8)NC(=O)CCCCCNC(=O)OC(C)(C)C

DOS

IR

Vibrations