[(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate

C77H100Cl2N2O18 — CID 164964332

About [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 164964332) has the molecular formula C77H100Cl2N2O18 and a molecular weight of 1412.55 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 164964332
• Molecular Formula: C77H100Cl2N2O18
• Molecular Weight: 1412.55 g/mol
• Exact Mass: 1410.63
• IUPAC Name: [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate
• SMILES: CCCOCCOCCOCCOCCOCCOCCOCCOc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2ccc2c(O[C@@H]4O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]4OC(C)=O)cccc32)ccc1/C=C/C(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CC)[C@H](C)[C@H](C)[C@H]1C)c1ccccc21
• InChI: InChI=1S/C77H100Cl2N2O18/c1-10-27-86-28-29-87-30-31-88-32-33-89-34-35-90-36-37-91-38-39-92-40-41-93-68-42-56(19-21-57(68)22-26-72(85)81-47-59(45-79)74-62-16-13-12-15-60(62)69(43-65(74)81)98-76-53(7)49(3)50(4)66(11-2)96-76)20-25-71(84)80-46-58(44-78)73-63-17-14-18-67(61(63)23-24-64(73)80)97-77-75(95-55(9)83)52(6)51(5)70(99-77)48-94-54(8)82/h12-26,42-43,49-53,58-59,66,70,75-77H,10-11,27-41,44-48H2,1-9H3/b25-20+,26-22+/t49-,50+,51+,52-,53+,58+,59+,66+,70+,75+,76-,77+/m0/s1
• InChIKey: PLQTUHWDPDISKB-WIKVJGJISA-N
• XLogP: 12.96
• TPSA: 203.98 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.55
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 164964332) is [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate is CCCOCCOCCOCCOCCOCCOCCOCCOc1cc(/C=C/C(=O)N2C[C@@H](CCl)c3c2ccc2c(O[C@@H]4O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]4OC(C)=O)cccc32)ccc1/C=C/C(=O)N1C[C@@H](CCl)c2c1cc(O[C@@H]1O[C@H](CC)[C@H](C)[C@H](C)[C@H]1C)c1ccccc21.

What is the InChIKey of [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate?

The InChIKey is PLQTUHWDPDISKB-WIKVJGJISA-N. The full InChI is InChI=1S/C77H100Cl2N2O18/c1-10-27-86-28-29-87-30-31-88-32-33-89-34-35-90-36-37-91-38-39-92-40-41-93-68-42-56(19-21-57(68)22-26-72(85)81-47-59(45-79)74-62-16-13-12-15-60(62)69(43-65(74)81)98-76-53(7)49(3)50(4)66(11-2)96-76)20-25-71(84)80-46-58(44-78)73-63-17-14-18-67(61(63)23-24-64(73)80)97-77-75(95-55(9)83)52(6)51(5)70(99-77)48-94-54(8)82/h12-26,42-43,49-53,58-59,66,70,75-77H,10-11,27-41,44-48H2,1-9H3/b25-20+,26-22+/t49-,50+,51+,52-,53+,58+,59+,66+,70+,75+,76-,77+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 1412.55 g/mol, XLogP of 12.96, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-5-acetyloxy-6-[[(1S)-1-(chloromethyl)-3-[(E)-3-[4-[(E)-3-[(1S)-1-(chloromethyl)-5-[(2S,3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-6-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 164964332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).