(3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C69H104BrClN12O13 — CID 171917673

About (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 171917673) has the molecular formula C69H104BrClN12O13 and a molecular weight of 1425.02 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 171917673
• Molecular Formula: C69H104BrClN12O13
• Molecular Weight: 1425.02 g/mol
• Exact Mass: 1422.67
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2cc(Br)ccc2Cl)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C69H104BrClN12O13/c1-17-20-24-49-63(90)81(15)69(8,9)68(95)74-51(35-41(4)5)62(89)79(13)55(66(93)82-32-22-21-23-33-82)39-57(85)78(12)52(19-3)60(87)75-58(42(6)18-2)67(94)77(11)43(7)61(88)83-34-31-53(83)65(92)80(14)54(36-44-25-28-47(96-16)29-26-44)64(91)76(10)40-56(84)72-50(59(86)73-49)38-45-37-46(70)27-30-48(45)71/h25-30,37,41-43,49-55,58H,17-24,31-36,38-40H2,1-16H3,(H,72,84)(H,73,86)(H,74,95)(H,75,87)/t42-,43-,49-,50-,51-,52-,53?,54-,55-,58-/m0/s1
• InChIKey: RADYMVNNALLBQI-SVOQLSOCSA-N
• XLogP: 4.57
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1425.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 171917673) is (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is CCCC[C@@H]1NC(=O)[C@H](Cc2cc(Br)ccc2Cl)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is RADYMVNNALLBQI-SVOQLSOCSA-N. The full InChI is InChI=1S/C69H104BrClN12O13/c1-17-20-24-49-63(90)81(15)69(8,9)68(95)74-51(35-41(4)5)62(89)79(13)55(66(93)82-32-22-21-23-33-82)39-57(85)78(12)52(19-3)60(87)75-58(42(6)18-2)67(94)77(11)43(7)61(88)83-34-31-53(83)65(92)80(14)54(36-44-25-28-47(96-16)29-26-44)64(91)76(10)40-56(84)72-50(59(86)73-49)38-45-37-46(70)27-30-48(45)71/h25-30,37,41-43,49-55,58H,17-24,31-36,38-40H2,1-16H3,(H,72,84)(H,73,86)(H,74,95)(H,75,87)/t42-,43-,49-,50-,51-,52-,53?,54-,55-,58-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

(3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1425.02 g/mol, XLogP of 4.57, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S)-25-[(5-bromo-2-chlorophenyl)methyl]-6-[(2S)-butan-2-yl]-22-butyl-9-ethyl-31-[(4-methoxyphenyl)methyl]-3,4,10,14,19,19,20,29,32-nonamethyl-16-(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 171917673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).