[(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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid

C120H153Cl2N3O34 — CID 164952156

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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid

[(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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 164952156) has the molecular formula C120H153Cl2N3O34 and a molecular weight of 2252.44 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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid.

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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid
• PubChem CID: 164952156
• Molecular Formula: C120H153Cl2N3O34
• Molecular Weight: 2252.44 g/mol
• Exact Mass: 2249.97
• 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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid
• SMILES: CC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]3OC(C)=O)c3ccccc43)cc2OCCOCCOCCOCCOCCOCCOCCOCCOC)[C@H](C)[C@@H](C)[C@H]1C.O=C(O)/C=C/c1ccc(/C=C/C(=O)O)c(OCCOCCOCCOCCOCCOCCOCCOCCONC(=O)OCC2c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C77H100Cl2N2O19.C43H53NO15/c1-10-66-50(3)49(2)53(6)76(97-66)98-68-42-64-73(62-17-13-11-15-60(62)68)59(45-79)47-81(64)72(85)24-22-57-21-19-56(41-67(57)94-40-39-93-38-37-92-36-35-91-34-33-90-32-31-89-30-29-88-28-27-87-26-25-86-9)20-23-71(84)80-46-58(44-78)74-63-18-14-12-16-61(63)69(43-65(74)80)99-77-75(96-55(8)83)52(5)51(4)70(100-77)48-95-54(7)82;45-41(46)13-10-33-9-11-34(12-14-42(47)48)40(31-33)57-29-27-55-25-23-53-21-19-51-17-15-50-16-18-52-20-22-54-24-26-56-28-30-59-44-43(49)58-32-39-37-7-3-1-5-35(37)36-6-2-4-8-38(36)39/h11-24,41-43,49-53,58-59,66,70,75-77H,10,25-40,44-48H2,1-9H3;1-14,31,39H,15-30,32H2,(H,44,49)(H,45,46)(H,47,48)/b23-20+,24-22+;13-10+,14-12+/t49-,50+,51+,52-,53+,58+,59+,66+,70+,75+,76-,77+;/m0./s1
• InChIKey: ARITZBISPNKDOU-JDZBVFIXSA-N
• XLogP: 17.04
• TPSA: 409.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 71
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.44
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid?

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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid (CID 164952156) 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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid.

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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid?

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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid is CC[C@H]1O[C@@H](Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)/C=C/c2ccc(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(O[C@@H]3O[C@H](COC(C)=O)[C@H](C)[C@H](C)[C@H]3OC(C)=O)c3ccccc43)cc2OCCOCCOCCOCCOCCOCCOCCOCCOC)[C@H](C)[C@@H](C)[C@H]1C.O=C(O)/C=C/c1ccc(/C=C/C(=O)O)c(OCCOCCOCCOCCOCCOCCOCCOCCONC(=O)OCC2c3ccccc3-c3ccccc32)c1.

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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid?

The InChIKey is ARITZBISPNKDOU-JDZBVFIXSA-N. The full InChI is InChI=1S/C77H100Cl2N2O19.C43H53NO15/c1-10-66-50(3)49(2)53(6)76(97-66)98-68-42-64-73(62-17-13-11-15-60(62)68)59(45-79)47-81(64)72(85)24-22-57-21-19-56(41-67(57)94-40-39-93-38-37-92-36-35-91-34-33-90-32-31-89-30-29-88-28-27-87-26-25-86-9)20-23-71(84)80-46-58(44-78)74-63-18-14-12-16-61(63)69(43-65(74)80)99-77-75(96-55(8)83)52(5)51(4)70(100-77)48-95-54(7)82;45-41(46)13-10-33-9-11-34(12-14-42(47)48)40(31-33)57-29-27-55-25-23-53-21-19-51-17-15-50-16-18-52-20-22-54-24-26-56-28-30-59-44-43(49)58-32-39-37-7-3-1-5-35(37)36-6-2-4-8-38(36)39/h11-24,41-43,49-53,58-59,66,70,75-77H,10,25-40,44-48H2,1-9H3;1-14,31,39H,15-30,32H2,(H,44,49)(H,45,46)(H,47,48)/b23-20+,24-22+;13-10+,14-12+/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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid?

[(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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 2252.44 g/mol, XLogP of 17.04, 71 rotatable bonds, 3 hydrogen bond donors, and 32 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-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4-dimethyloxan-2-yl]methyl acetate;(E)-3-[4-[(E)-2-carboxyethenyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 164952156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).