[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate

C82H103Cl2N3O30 — CID 167030775

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 167030775) has the molecular formula C82H103Cl2N3O30 and a molecular weight of 1681.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 167030775
• Molecular Formula: C82H103Cl2N3O30
• Molecular Weight: 1681.62 g/mol
• Exact Mass: 1679.60
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/C2=C(OCCOCCOCCOCCOCCOCCOCCOCCN)CC(CCC(=O)N3C[C@@H](CCl)c4c3ccc3c(O[C@@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)cccc43)C=C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C82H103Cl2N3O30/c1-48(88)106-46-69-75(108-50(3)90)77(110-52(5)92)79(112-54(7)94)81(116-69)114-66-15-11-14-63-61(66)20-21-64-73(63)58(42-83)44-86(64)71(96)22-17-56-16-18-57(67(40-56)105-39-38-104-37-36-103-35-34-102-33-32-101-31-30-100-29-28-99-27-26-98-25-24-85)19-23-72(97)87-45-59(43-84)74-62-13-10-9-12-60(62)68(41-65(74)87)115-82-80(113-55(8)95)78(111-53(6)93)76(109-51(4)91)70(117-82)47-107-49(2)89/h9-16,18-21,23,41,56,58-59,69-70,75-82H,17,22,24-40,42-47,85H2,1-8H3/b23-19+/t56?,58-,59-,69-,70-,75+,76+,77+,78+,79-,80-,81-,82-/m1/s1
• InChIKey: YRVRLRMFNMLVPS-XLPQOBEOSA-N
• XLogP: 7.21
• TPSA: 387.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 45
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1681.62
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate (CID 167030775) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/C2=C(OCCOCCOCCOCCOCCOCCOCCOCCN)CC(CCC(=O)N3C[C@@H](CCl)c4c3ccc3c(O[C@@H]5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)cccc43)C=C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is YRVRLRMFNMLVPS-XLPQOBEOSA-N. The full InChI is InChI=1S/C82H103Cl2N3O30/c1-48(88)106-46-69-75(108-50(3)90)77(110-52(5)92)79(112-54(7)94)81(116-69)114-66-15-11-14-63-61(66)20-21-64-73(63)58(42-83)44-86(64)71(96)22-17-56-16-18-57(67(40-56)105-39-38-104-37-36-103-35-34-102-33-32-101-31-30-100-29-28-99-27-26-98-25-24-85)19-23-72(97)87-45-59(43-84)74-62-13-10-9-12-60(62)68(41-65(74)87)115-82-80(113-55(8)95)78(111-53(6)93)76(109-51(4)91)70(117-82)47-107-49(2)89/h9-16,18-21,23,41,56,58-59,69-70,75-82H,17,22,24-40,42-47,85H2,1-8H3/b23-19+/t56?,58-,59-,69-,70-,75+,76+,77+,78+,79-,80-,81-,82-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 1681.62 g/mol, XLogP of 7.21, 45 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-3-[3-[5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]cyclohexa-2,4-dien-1-yl]propanoyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-6-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 167030775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).