4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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

C135H164Cl4N16O29S — CID 158162336

About 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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

4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 158162336) has the molecular formula C135H164Cl4N16O29S and a molecular weight of 2648.76 g/mol. Its IUPAC name is 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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: 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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: 158162336
• Molecular Formula: C135H164Cl4N16O29S
• Molecular Weight: 2648.76 g/mol
• Exact Mass: 2645.03
• IUPAC Name: 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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: CCOC(=O)CCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC(=O)OCC)-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/C79H98N10O17S.2C28H31N3O6.4ClH/c1-6-65(91)86(41-37-80-64(90)21-11-17-56-49-88(83-81-56)38-13-23-70(97)103-62-30-28-55-48-61-75-53(35-40-85(61)5)16-10-20-59(75)77(55)79(62)106-73(100)34-32-69(96)102-8-3)42-43-87(44-46-107-45-36-67(93)94)66(92)22-12-18-57-50-89(84-82-57)39-14-24-71(98)105-78-63(104-72(99)33-31-68(95)101-7-2)29-27-54-47-60-51(4)25-26-52-15-9-19-58(74(52)60)76(54)78;1-3-35-23(32)13-14-25(34)36-22-12-11-19-16-21-17(2)9-10-18-6-4-7-20(26(18)21)27(19)28(22)37-24(33)8-5-15-30-31-29;1-3-35-23(32)13-14-25(34)37-28-22(36-24(33)8-5-15-30-31-29)12-11-19-16-21-17(2)9-10-18-6-4-7-20(26(18)21)27(19)28;;;;/h9-10,15-16,19-20,27-30,49-51,60-61H,6-8,11-14,17-18,21-26,31-48H2,1-5H3,(H,80,90)(H,93,94);2*4,6-7,11-12,17,21H,3,5,8-10,13-16H2,1-2H3;4*1H/t51?,60-,61+;2*17?,21-;;;;/m000..../s1
• InChIKey: NBJACHWFOVTHIA-UUMKTAGKSA-N
• XLogP: 22.84
• TPSA: 584.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 61
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2648.76
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 158162336) is 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 CCOC(=O)CCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC(=O)OCC)-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 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 NBJACHWFOVTHIA-UUMKTAGKSA-N. The full InChI is InChI=1S/C79H98N10O17S.2C28H31N3O6.4ClH/c1-6-65(91)86(41-37-80-64(90)21-11-17-56-49-88(83-81-56)38-13-23-70(97)103-62-30-28-55-48-61-75-53(35-40-85(61)5)16-10-20-59(75)77(55)79(62)106-73(100)34-32-69(96)102-8-3)42-43-87(44-46-107-45-36-67(93)94)66(92)22-12-18-57-50-89(84-82-57)39-14-24-71(98)105-78-63(104-72(99)33-31-68(95)101-7-2)29-27-54-47-60-51(4)25-26-52-15-9-19-58(74(52)60)76(54)78;1-3-35-23(32)13-14-25(34)36-22-12-11-19-16-21-17(2)9-10-18-6-4-7-20(26(18)21)27(19)28(22)37-24(33)8-5-15-30-31-29;1-3-35-23(32)13-14-25(34)37-28-22(36-24(33)8-5-15-30-31-29)12-11-19-16-21-17(2)9-10-18-6-4-7-20(26(18)21)27(19)28;;;;/h9-10,15-16,19-20,27-30,49-51,60-61H,6-8,11-14,17-18,21-26,31-48H2,1-5H3,(H,80,90)(H,93,94);2*4,6-7,11-12,17,21H,3,5,8-10,13-16H2,1-2H3;4*1H/t51?,60-,61+;2*17?,21-;;;;/m000..../s1.

What are the key properties of 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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?

4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 2648.76 g/mol, XLogP of 22.84, 61 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(6aS)-10-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 1-O-ethyl butanedioate;4-O-[(6aS)-11-(4-azidobutanoyloxy)-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 1-O-ethyl butanedioate;3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-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-(4-ethoxy-4-oxobutanoyl)oxy-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 158162336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).