[(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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

C119H140Cl4N16O21S — CID 161343072

About [(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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 161343072) has the molecular formula C119H140Cl4N16O21S and a molecular weight of 2304.40 g/mol. Its IUPAC name is [(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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: 161343072
• Molecular Formula: C119H140Cl4N16O21S
• Molecular Weight: 2304.40 g/mol
• Exact Mass: 2300.89
• IUPAC Name: [(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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: CC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.CC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(OC(C)=O)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C71H86N10O13S.2C24H25N3O4.4ClH/c1-6-61(85)78(35-31-72-60(84)19-9-15-52-43-80(75-73-52)32-11-21-64(89)93-59-28-26-51-42-57-67-49(29-34-77(57)5)14-8-18-55(67)69(51)70(59)92-47(4)83)36-37-79(38-40-95-39-30-63(87)88)62(86)20-10-16-53-44-81(76-74-53)33-12-22-65(90)94-71-58(91-46(3)82)27-25-50-41-56-45(2)23-24-48-13-7-17-54(66(48)56)68(50)71;1-14-8-9-16-5-3-6-18-22(16)19(14)13-17-10-11-20(24(23(17)18)30-15(2)28)31-21(29)7-4-12-26-27-25;1-14-8-9-16-5-3-6-18-22(16)19(14)13-17-10-11-20(30-15(2)28)24(23(17)18)31-21(29)7-4-12-26-27-25;;;;/h7-8,13-14,17-18,25-28,43-45,56-57H,6,9-12,15-16,19-24,29-42H2,1-5H3,(H,72,84)(H,87,88);2*3,5-6,10-11,14,19H,4,7-9,12-13H2,1-2H3;4*1H/t45?,56-,57+;2*14?,19-;;;;/m000..../s1
• InChIKey: QKNQAOSYDMZINK-KPEFILIWSA-N
• XLogP: 21.55
• TPSA: 479.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2304.40
LogP ≤ 5	21.55
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-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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 161343072) is [(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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 CC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.CC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2OC(C)=O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(OC(C)=O)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1.Cl.Cl.Cl.Cl.

What is the InChIKey of [(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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 QKNQAOSYDMZINK-KPEFILIWSA-N. The full InChI is InChI=1S/C71H86N10O13S.2C24H25N3O4.4ClH/c1-6-61(85)78(35-31-72-60(84)19-9-15-52-43-80(75-73-52)32-11-21-64(89)93-59-28-26-51-42-57-67-49(29-34-77(57)5)14-8-18-55(67)69(51)70(59)92-47(4)83)36-37-79(38-40-95-39-30-63(87)88)62(86)20-10-16-53-44-81(76-74-53)33-12-22-65(90)94-71-58(91-46(3)82)27-25-50-41-56-45(2)23-24-48-13-7-17-54(66(48)56)68(50)71;1-14-8-9-16-5-3-6-18-22(16)19(14)13-17-10-11-20(24(23(17)18)30-15(2)28)31-21(29)7-4-12-26-27-25;1-14-8-9-16-5-3-6-18-22(16)19(14)13-17-10-11-20(30-15(2)28)24(23(17)18)31-21(29)7-4-12-26-27-25;;;;/h7-8,13-14,17-18,25-28,43-45,56-57H,6,9-12,15-16,19-24,29-42H2,1-5H3,(H,72,84)(H,87,88);2*3,5-6,10-11,14,19H,4,7-9,12-13H2,1-2H3;4*1H/t45?,56-,57+;2*14?,19-;;;;/m000..../s1.

What are the key properties of [(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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 2304.40 g/mol, XLogP of 21.55, 45 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-10-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-acetyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-acetyloxy-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-acetyloxy-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 161343072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).