Geometry & MOs

Info

ID:

215790

PubChem CID:

85085259

Reduced:

O6S6P9N38C114H215 (1)

Stoich.:

A6B6C9D38E114F215 (1)

Weight, g/mol:

2779.346742

ΔHf, kcal/mol:

-599.77

Dipole, Da:

5.96

IP(EA), eV:

 -8.19(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetamido-2-[2-[5-acetamido-6-[6-[6-[[4-[3-[[6-[6-[3-acetamido-5-[4-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-3-oxopropyl]-7-[[6-[6-[5-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-4-nitro-7-oxoheptanoyl]amino]hexanoylamino]hexoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCN(CC)CCNP(=S)(N)N(C)N=CC1=CC=C(C=C1)OP2(=NP(=NP(=N2)(OC3=CC=C(C=C3)C=NN(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC)OC4=CC=C(C=C4)C=NN(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC)(OC5=CC=C(C=C5)C=NN(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC)OC6=CC=C(C=C6)C=NN(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC)OC7=CC=C(C=C7)C=NN(C)P(=S)(NCCN(CC)CC)NCCN(CC)CC

DOS

IR

Vibrations