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

C124H150Cl4N16O21S — CID 160622321

About [(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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 160622321) has the molecular formula C124H150Cl4N16O21S and a molecular weight of 2374.53 g/mol. Its IUPAC name is [(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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: 160622321
• Molecular Formula: C124H150Cl4N16O21S
• Molecular Weight: 2374.53 g/mol
• Exact Mass: 2370.96
• IUPAC Name: [(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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: CCC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CC)-c4cccc6c4[C@@H](C5)N(C)CC6)nn3)C(=O)CC)nn1)-c1cccc3c1[C@@H](C2)C(C)CC3.CCCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C73H90N10O13S.C26H29N3O4.C25H27N3O4.4ClH/c1-6-61(85)80(37-33-74-60(84)21-11-17-52-45-82(77-75-52)34-13-23-66(91)94-59-30-28-51-44-57-69-49(31-36-79(57)5)16-10-20-55(69)71(51)72(59)95-65(90)8-3)38-39-81(40-42-97-41-32-63(87)88)62(86)22-12-18-53-46-83(78-76-53)35-14-24-67(92)96-73-58(93-64(89)7-2)29-27-50-43-56-47(4)25-26-48-15-9-19-54(68(48)56)70(50)73;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;1-3-21(29)31-20-12-11-17-14-19-15(2)9-10-16-6-4-7-18(23(16)19)24(17)25(20)32-22(30)8-5-13-27-28-26;;;;/h9-10,15-16,19-20,27-30,45-47,56-57H,6-8,11-14,17-18,21-26,31-44H2,1-5H3,(H,74,84)(H,87,88);4,7-8,12-13,16,20H,3,5-6,9-11,14-15H2,1-2H3;4,6-7,11-12,15,19H,3,5,8-10,13-14H2,1-2H3;4*1H/t47?,56-,57+;16?,20-;15?,19-;;;;/m000..../s1
• InChIKey: SZGJXMQDEWGUKC-DZHFWXFCSA-N
• XLogP: 23.50
• TPSA: 479.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 50
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2374.53
LogP ≤ 5	23.50
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)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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 160622321) is [(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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 CCC(=O)Oc1ccc2c(c1OC(=O)CCCN=[N+]=[N-])-c1cccc3c1[C@@H](C2)C(C)CC3.CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CC)-c4cccc6c4[C@@H](C5)N(C)CC6)nn3)C(=O)CC)nn1)-c1cccc3c1[C@@H](C2)C(C)CC3.CCCC(=O)Oc1c(OC(=O)CCCN=[N+]=[N-])ccc2c1-c1cccc3c1[C@@H](C2)C(C)CC3.Cl.Cl.Cl.Cl.

What is the InChIKey of [(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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 SZGJXMQDEWGUKC-DZHFWXFCSA-N. The full InChI is InChI=1S/C73H90N10O13S.C26H29N3O4.C25H27N3O4.4ClH/c1-6-61(85)80(37-33-74-60(84)21-11-17-52-45-82(77-75-52)34-13-23-66(91)94-59-30-28-51-44-57-69-49(31-36-79(57)5)16-10-20-55(69)71(51)72(59)95-65(90)8-3)38-39-81(40-42-97-41-32-63(87)88)62(86)22-12-18-53-46-83(78-76-53)35-14-24-67(92)96-73-58(93-64(89)7-2)29-27-50-43-56-47(4)25-26-48-15-9-19-54(68(48)56)70(50)73;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;1-3-21(29)31-20-12-11-17-14-19-15(2)9-10-16-6-4-7-18(23(16)19)24(17)25(20)32-22(30)8-5-13-27-28-26;;;;/h9-10,15-16,19-20,27-30,45-47,56-57H,6-8,11-14,17-18,21-26,31-44H2,1-5H3,(H,74,84)(H,87,88);4,7-8,12-13,16,20H,3,5-6,9-11,14-15H2,1-2H3;4,6-7,11-12,15,19H,3,5,8-10,13-14H2,1-2H3;4*1H/t47?,56-,57+;16?,20-;15?,19-;;;;/m000..../s1.

What are the key properties of [(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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 2374.53 g/mol, XLogP of 23.50, 50 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-10-yl] 4-azidobutanoate;[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl] 4-azidobutanoate;3-[2-[4-[1-[4-[[(6aS)-6-methyl-10-propanoyloxy-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-6-methyl-11-propanoyloxy-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 160622321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).