Geometry & MOs

Info

ID:

298843

PubChem CID:

117661624

Reduced:

S4O37N40C138H212 (1)

Stoich.:

A4B37C40D138E212 (1)

Weight, g/mol:

2150.787028

ΔHf, kcal/mol:

-1465.7

Dipole, Da:

12.29

IP(EA), eV:

 -7.94(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4R,5R)-2-[[(3R,5S,6S)-6-[(3S,5S,6S)-5-acetamido-6-[(2R,5S,6R)-2-[(2S,3R,5R)-2-[(3S,5S,6S)-5-acetamido-6-[(3S,5S,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-5-[(2S,3S,5R)-6-[[(2R,4R,5R)-2-formyloxy-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxymethyl]-4-hydroxy-5-methyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CO)C(=O)C(=O)[C@@H](CS)NC)NC(=O)C(CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)C(CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)C(CO)NNC(C)C(=O)N[C@@H](CC(=O)N)C(=O)NC(CO)C(=O)N[C@@H](CS)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NC(C)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)C(=O)[C@H](CS)NC)O

DOS

IR

Vibrations