[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite

C37H37Cl2IN2O9 — CID 154977569

About [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite (PubChem CID 154977569) has the molecular formula C37H37Cl2IN2O9 and a molecular weight of 851.52 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite
• PubChem CID: 154977569
• Molecular Formula: C37H37Cl2IN2O9
• Molecular Weight: 851.52 g/mol
• Exact Mass: 850.09
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite
• SMILES: O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc21)N1C[C@@H](CCl)c2c1cc(OI)c1ccccc21
• InChI: InChI=1S/C37H37Cl2IN2O9/c38-14-19-16-41(25-12-27(21-6-1-3-8-23(21)32(19)25)49-37-36(48)35(47)34(46)29(18-43)50-37)30(44)10-5-11-31(45)42-17-20(15-39)33-24-9-4-2-7-22(24)28(51-40)13-26(33)42/h1-4,6-9,12-13,19-20,29,34-37,43,46-48H,5,10-11,14-18H2/t19-,20-,29-,34+,35+,36-,37-/m1/s1
• InChIKey: NGKHBIJZFPEADA-QAJRXVKUSA-N
• XLogP: 5.11
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite (CID 154977569) is [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite is O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc21)N1C[C@@H](CCl)c2c1cc(OI)c1ccccc21.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite?

The InChIKey is NGKHBIJZFPEADA-QAJRXVKUSA-N. The full InChI is InChI=1S/C37H37Cl2IN2O9/c38-14-19-16-41(25-12-27(21-6-1-3-8-23(21)32(19)25)49-37-36(48)35(47)34(46)29(18-43)50-37)30(44)10-5-11-31(45)42-17-20(15-39)33-24-9-4-2-7-22(24)28(51-40)13-26(33)42/h1-4,6-9,12-13,19-20,29,34-37,43,46-48H,5,10-11,14-18H2/t19-,20-,29-,34+,35+,36-,37-/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite?

[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite has a molecular weight of 851.52 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl] hypoiodite is sourced from PubChem (CID 154977569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).