(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride

C126H165B2ClN8O21 — CID 159293236

About (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride

(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride (PubChem CID 159293236) has the molecular formula C126H165B2ClN8O21 and a molecular weight of 2184.82 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
• PubChem CID: 159293236
• Molecular Formula: C126H165B2ClN8O21
• Molecular Weight: 2184.82 g/mol
• Exact Mass: 2183.20
• IUPAC Name: (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
• SMILES: CCCCc1ccc(-c2ccc(C(=O)CC[C@@H](C)C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CC[C@@H](C)C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.C[C@H](N)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
• InChI: InChI=1S/C63H81BN4O10.C51H61N3O9.C12H22BNO2.ClH/c1-9-10-13-40-16-19-42(20-17-40)43-21-23-44(24-22-43)51(69)26-15-37(2)54(72)34-46(14-11-12-29-65)61(76)68(8)58-45-25-28-53(71)49(33-45)48-31-41(18-27-52(48)70)32-50(67-59(74)38(3)30-55(58)73)60(75)66-39(4)64-77-57-36-47-35-56(62(47,5)6)63(57,7)78-64;1-5-6-9-33-12-15-35(16-13-33)36-17-19-37(20-18-36)43(55)22-11-31(2)46(58)30-39(10-7-8-25-52)50(61)54(4)48-38-21-24-45(57)41(29-38)40-27-34(14-23-44(40)56)28-42(51(62)63)53-49(60)32(3)26-47(48)59;1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13;/h16-25,27-28,31,33,37-39,46-47,50,56-58,70-71H,9-15,26,29-30,32,34-36,65H2,1-8H3,(H,66,75)(H,67,74);12-21,23-24,27,29,31-32,39,42,48,56-57H,5-11,22,25-26,28,30,52H2,1-4H3,(H,53,60)(H,62,63);7-10H,5-6,14H2,1-4H3;1H/t37-,38-,39+,46-,47+,50+,56+,57?,58+,63+;31-,32-,39-,42+,48+;7-,8-,9-,10?,12-;/m110./s1
• InChIKey: UNZIBRXLUMMBEI-XEKXSYLMSA-N
• XLogP: 19.71
• TPSA: 463.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2184.82
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The IUPAC name of (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride (CID 159293236) is (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride.

What is the SMILES notation for (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The canonical SMILES for (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride is CCCCc1ccc(-c2ccc(C(=O)CC[C@@H](C)C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CC[C@@H](C)C(=O)C[C@@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.C[C@H](N)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl.

What is the InChIKey of (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The InChIKey is UNZIBRXLUMMBEI-XEKXSYLMSA-N. The full InChI is InChI=1S/C63H81BN4O10.C51H61N3O9.C12H22BNO2.ClH/c1-9-10-13-40-16-19-42(20-17-40)43-21-23-44(24-22-43)51(69)26-15-37(2)54(72)34-46(14-11-12-29-65)61(76)68(8)58-45-25-28-53(71)49(33-45)48-31-41(18-27-52(48)70)32-50(67-59(74)38(3)30-55(58)73)60(75)66-39(4)64-77-57-36-47-35-56(62(47,5)6)63(57,7)78-64;1-5-6-9-33-12-15-35(16-13-33)36-17-19-37(20-18-36)43(55)22-11-31(2)46(58)30-39(10-7-8-25-52)50(61)54(4)48-38-21-24-45(57)41(29-38)40-27-34(14-23-44(40)56)28-42(51(62)63)53-49(60)32(3)26-47(48)59;1-7(14)13-15-10-6-8-5-9(11(8,2)3)12(10,4)16-13;/h16-25,27-28,31,33,37-39,46-47,50,56-58,70-71H,9-15,26,29-30,32,34-36,65H2,1-8H3,(H,66,75)(H,67,74);12-21,23-24,27,29,31-32,39,42,48,56-57H,5-11,22,25-26,28,30,52H2,1-4H3,(H,53,60)(H,62,63);7-10H,5-6,14H2,1-4H3;1H/t37-,38-,39+,46-,47+,50+,56+,57?,58+,63+;31-,32-,39-,42+,48+;7-,8-,9-,10?,12-;/m110./s1.

What are the key properties of (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride has a molecular weight of 2184.82 g/mol, XLogP of 19.71, 39 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid;(8S,11R,14S)-14-[[(2R,5R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-5-methyl-4,8-dioxooctanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-N-[(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;(1R)-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 159293236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).