Geometry & MOs

Info

ID:

178791

PubChem CID:

76382909

Reduced:

S2O12N13C80H95 (1)

Stoich.:

A2B12C13D80E95 (1)

Weight, g/mol:

1494.674283

ΔHf, kcal/mol:

-359.54

Dipole, Da:

10.84

IP(EA), eV:

 -7.98(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[[6-[[3-[[7-[2-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]ethylcarbamoyloxy]-3,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl]methyl]phenyl]methylamino]-6-oxohexyl]sulfamoyl]-6-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid

Drug info:

PubChemData

Smile

CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NCCNC(=O)OC5CCCC6C=NNC(=C6CC5)CC7=CC(=CC=C7)CNC(=O)CCCCCNS(=O)(=O)C8=CC=CC(=C8S(=O)(=O)[O-])C9=C1C=C2CCC[N+]3=C2C(=C1OC1=C9C=C2CCCN4C2=C1CCC4)CCC3)OC)C

DOS

IR

Vibrations