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

C111H132Cl4N16O17S — CID 159293005

About [(6aS)-10-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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 159293005) has the molecular formula C111H132Cl4N16O17S and a molecular weight of 2136.25 g/mol. Its IUPAC name is [(6aS)-10-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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: 159293005
• Molecular Formula: C111H132Cl4N16O17S
• Molecular Weight: 2136.25 g/mol
• Exact Mass: 2132.84
• IUPAC Name: [(6aS)-10-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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(O)c(OC(=O)CCCN=[N+]=[N-])c1-3.CC1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCCN=[N+]=[N-])c(O)c1-3.CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(O)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C67H82N10O11S.2C22H23N3O3.4ClH/c1-4-57(80)74(33-29-68-56(79)17-7-13-48-41-76(71-69-48)30-9-19-60(84)87-55-26-24-47-40-53-63-45(27-32-73(53)3)12-6-16-51(63)64(47)66(55)86)34-35-75(36-38-89-37-28-59(82)83)58(81)18-8-14-49-42-77(72-70-49)31-10-20-61(85)88-67-54(78)25-23-46-39-52-43(2)21-22-44-11-5-15-50(62(44)52)65(46)67;1-13-7-8-14-4-2-5-16-20(14)17(13)12-15-9-10-18(22(27)21(15)16)28-19(26)6-3-11-24-25-23;1-13-7-8-14-4-2-5-16-20(14)17(13)12-15-9-10-18(26)22(21(15)16)28-19(27)6-3-11-24-25-23;;;;/h5-6,11-12,15-16,23-26,41-43,52-53,78,86H,4,7-10,13-14,17-22,27-40H2,1-3H3,(H,68,79)(H,82,83);2,4-5,9-10,13,17,27H,3,6-8,11-12H2,1H3;2,4-5,9-10,13,17,26H,3,6-8,11-12H2,1H3;4*1H/t43?,52-,53+;2*13?,17-;;;;/m000..../s1
• InChIKey: GKGHKZFLBOIQSB-UHUKVCJBSA-N
• XLogP: 20.67
• TPSA: 455.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 41
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.25
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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 159293005) is [(6aS)-10-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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(O)c(OC(=O)CCCN=[N+]=[N-])c1-3.CC1CCc2cccc3c2[C@H]1Cc1ccc(OC(=O)CCCN=[N+]=[N-])c(O)c1-3.CCC(=O)N(CCNC(=O)CCCc1cn(CCCC(=O)Oc2ccc3c(c2O)-c2cccc4c2[C@@H](C3)N(C)CC4)nn1)CCN(CCSCCC(=O)O)C(=O)CCCc1cn(CCCC(=O)Oc2c(O)ccc3c2-c2cccc4c2[C@@H](C3)C(C)CC4)nn1.Cl.Cl.Cl.Cl.

What is the InChIKey of [(6aS)-10-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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 GKGHKZFLBOIQSB-UHUKVCJBSA-N. The full InChI is InChI=1S/C67H82N10O11S.2C22H23N3O3.4ClH/c1-4-57(80)74(33-29-68-56(79)17-7-13-48-41-76(71-69-48)30-9-19-60(84)87-55-26-24-47-40-53-63-45(27-32-73(53)3)12-6-16-51(63)64(47)66(55)86)34-35-75(36-38-89-37-28-59(82)83)58(81)18-8-14-49-42-77(72-70-49)31-10-20-61(85)88-67-54(78)25-23-46-39-52-43(2)21-22-44-11-5-15-50(62(44)52)65(46)67;1-13-7-8-14-4-2-5-16-20(14)17(13)12-15-9-10-18(22(27)21(15)16)28-19(26)6-3-11-24-25-23;1-13-7-8-14-4-2-5-16-20(14)17(13)12-15-9-10-18(26)22(21(15)16)28-19(27)6-3-11-24-25-23;;;;/h5-6,11-12,15-16,23-26,41-43,52-53,78,86H,4,7-10,13-14,17-22,27-40H2,1-3H3,(H,68,79)(H,82,83);2,4-5,9-10,13,17,27H,3,6-8,11-12H2,1H3;2,4-5,9-10,13,17,26H,3,6-8,11-12H2,1H3;4*1H/t43?,52-,53+;2*13?,17-;;;;/m000..../s1.

What are the key properties of [(6aS)-10-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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 2136.25 g/mol, XLogP of 20.67, 41 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-10-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-hydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-hydroxy-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-hydroxy-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 159293005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).