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

C127H156Cl4N16O21S — CID 159162110

About [(6aS)-10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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 159162110) has the molecular formula C127H156Cl4N16O21S and a molecular weight of 2416.61 g/mol. Its IUPAC name is [(6aS)-10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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: 159162110
• Molecular Formula: C127H156Cl4N16O21S
• Molecular Weight: 2416.61 g/mol
• Exact Mass: 2413.01
• IUPAC Name: [(6aS)-10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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: CCCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.CCCC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC)-c4cccc6c4[C@@H](C5)N(C)CC6)nn3)C(=O)CC)nn1)-c1cccc3c1[C@@H](C2)C(C)CC3.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C75H94N10O13S.2C26H29N3O4.4ClH/c1-6-15-66(91)95-60-31-29-52-45-58-49(4)27-28-50-17-9-21-56(70(50)58)72(52)74(60)98-69(94)26-14-37-85-48-55(78-80-85)20-12-24-64(88)83(42-44-99-43-34-65(89)90)41-40-82(63(87)8-3)39-35-76-62(86)23-11-19-54-47-84(79-77-54)36-13-25-68(93)96-61-32-30-53-46-59-71-51(33-38-81(59)5)18-10-22-57(71)73(53)75(61)97-67(92)16-7-2;1-3-6-22(30)33-26-21(32-23(31)9-5-14-28-29-27)13-12-18-15-20-16(2)10-11-17-7-4-8-19(24(17)20)25(18)26;1-3-6-22(30)32-21-13-12-18-15-20-16(2)10-11-17-7-4-8-19(24(17)20)25(18)26(21)33-23(31)9-5-14-28-29-27;;;;/h9-10,17-18,21-22,29-32,47-49,58-59H,6-8,11-16,19-20,23-28,33-46H2,1-5H3,(H,76,86)(H,89,90);2*4,7-8,12-13,16,20H,3,5-6,9-11,14-15H2,1-2H3;4*1H/t49?,58-,59+;2*16?,20-;;;;/m000..../s1
• InChIKey: YUABTFIXXXIJLD-HMHQEATLSA-N
• XLogP: 24.67
• TPSA: 479.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 53
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2416.61
LogP ≤ 5	24.67
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-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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 159162110) is [(6aS)-10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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 CCCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.CCCC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC)-c4cccc6c4[C@@H](C5)N(C)CC6)nn3)C(=O)CC)nn1)-c1cccc3c1[C@@H](C2)C(C)CC3.Cl.Cl.Cl.Cl.

What is the InChIKey of [(6aS)-10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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 YUABTFIXXXIJLD-HMHQEATLSA-N. The full InChI is InChI=1S/C75H94N10O13S.2C26H29N3O4.4ClH/c1-6-15-66(91)95-60-31-29-52-45-58-49(4)27-28-50-17-9-21-56(70(50)58)72(52)74(60)98-69(94)26-14-37-85-48-55(78-80-85)20-12-24-64(88)83(42-44-99-43-34-65(89)90)41-40-82(63(87)8-3)39-35-76-62(86)23-11-19-54-47-84(79-77-54)36-13-25-68(93)96-61-32-30-53-46-59-71-51(33-38-81(59)5)18-10-22-57(71)73(53)75(61)97-67(92)16-7-2;1-3-6-22(30)33-26-21(32-23(31)9-5-14-28-29-27)13-12-18-15-20-16(2)10-11-17-7-4-8-19(24(17)20)25(18)26;1-3-6-22(30)32-21-13-12-18-15-20-16(2)10-11-17-7-4-8-19(24(17)20)25(18)26(21)33-23(31)9-5-14-28-29-27;;;;/h9-10,17-18,21-22,29-32,47-49,58-59H,6-8,11-16,19-20,23-28,33-46H2,1-5H3,(H,76,86)(H,89,90);2*4,7-8,12-13,16,20H,3,5-6,9-11,14-15H2,1-2H3;4*1H/t49?,58-,59+;2*16?,20-;;;;/m000..../s1.

What are the key properties of [(6aS)-10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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 2416.61 g/mol, XLogP of 24.67, 53 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-10-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;[(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-10-butanoyloxy-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-butanoyloxy-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 159162110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).