[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride

C139H148Cl4N16O21S — CID 158572281

About [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride

[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride (PubChem CID 158572281) has the molecular formula C139H148Cl4N16O21S and a molecular weight of 2552.68 g/mol. Its IUPAC name is [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride.

Molecular Properties

• Compound Name: [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride
• PubChem CID: 158572281
• Molecular Formula: C139H148Cl4N16O21S
• Molecular Weight: 2552.68 g/mol
• Exact Mass: 2548.95
• IUPAC Name: [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride
• SMILES: CC1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCCN=[N+]=[N-])c(OC(=O)c2ccccc2)c1-3.CC1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)c2ccccc2)c(OC(=O)CCCN=[N+]=[N-])c1-3.CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(=O)c2ccccc2)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(OC(=O)c3ccccc3)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C81H90N10O13S.2C29H27N3O4.4ClH/c1-4-69(93)88(43-39-82-68(92)27-13-23-60-51-90(85-83-60)40-15-29-72(97)101-66-35-34-59-50-65-75-55(37-42-87(65)3)22-12-26-63(75)77(59)79(66)104-81(100)57-19-9-6-10-20-57)44-45-89(46-48-105-47-38-71(95)96)70(94)28-14-24-61-52-91(86-84-61)41-16-30-73(98)103-78-67(102-80(99)56-17-7-5-8-18-56)36-33-58-49-64-53(2)31-32-54-21-11-25-62(74(54)64)76(58)78;1-18-12-13-19-9-5-10-22-26(19)23(18)17-21-14-15-24(35-29(34)20-7-3-2-4-8-20)28(27(21)22)36-25(33)11-6-16-31-32-30;1-18-12-13-19-9-5-10-22-26(19)23(18)17-21-14-15-24(35-25(33)11-6-16-31-32-30)28(27(21)22)36-29(34)20-7-3-2-4-8-20;;;;/h5-12,17-22,25-26,33-36,51-53,64-65H,4,13-16,23-24,27-32,37-50H2,1-3H3,(H,82,92)(H,95,96);2*2-5,7-10,14-15,18,23H,6,11-13,16-17H2,1H3;4*1H/t53?,64-,65+;2*18?,23-;;;;/m000..../s1
• InChIKey: UEWTZYRSBQFOLQ-CQGDFLLASA-N
• XLogP: 26.73
• TPSA: 479.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 49
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2552.68
LogP ≤ 5	26.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride?

The IUPAC name of [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride (CID 158572281) is [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride.

What is the SMILES notation for [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride?

The canonical SMILES for [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride is CC1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCCN=[N+]=[N-])c(OC(=O)c2ccccc2)c1-3.CC1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)c2ccccc2)c(OC(=O)CCCN=[N+]=[N-])c1-3.CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(=O)c2ccccc2)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(OC(=O)c3ccccc3)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1.Cl.Cl.Cl.Cl.

What is the InChIKey of [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride?

The InChIKey is UEWTZYRSBQFOLQ-CQGDFLLASA-N. The full InChI is InChI=1S/C81H90N10O13S.2C29H27N3O4.4ClH/c1-4-69(93)88(43-39-82-68(92)27-13-23-60-51-90(85-83-60)40-15-29-72(97)101-66-35-34-59-50-65-75-55(37-42-87(65)3)22-12-26-63(75)77(59)79(66)104-81(100)57-19-9-6-10-20-57)44-45-89(46-48-105-47-38-71(95)96)70(94)28-14-24-61-52-91(86-84-61)41-16-30-73(98)103-78-67(102-80(99)56-17-7-5-8-18-56)36-33-58-49-64-53(2)31-32-54-21-11-25-62(74(54)64)76(58)78;1-18-12-13-19-9-5-10-22-26(19)23(18)17-21-14-15-24(35-29(34)20-7-3-2-4-8-20)28(27(21)22)36-25(33)11-6-16-31-32-30;1-18-12-13-19-9-5-10-22-26(19)23(18)17-21-14-15-24(35-25(33)11-6-16-31-32-30)28(27(21)22)36-29(34)20-7-3-2-4-8-20;;;;/h5-12,17-22,25-26,33-36,51-53,64-65H,4,13-16,23-24,27-32,37-50H2,1-3H3,(H,82,92)(H,95,96);2*2-5,7-10,14-15,18,23H,6,11-13,16-17H2,1H3;4*1H/t53?,64-,65+;2*18?,23-;;;;/m000..../s1.

What are the key properties of [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride?

[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride has a molecular weight of 2552.68 g/mol, XLogP of 26.73, 49 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] benzoate;[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] benzoate;3-[2-[4-[1-[4-[[(6aS)-10-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-benzoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid;tetrahydrochloride is sourced from PubChem (CID 158572281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).