(3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C74H98ClF4N13O13 — CID 171917199

About (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 171917199) has the molecular formula C74H98ClF4N13O13 and a molecular weight of 1489.12 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 171917199
• Molecular Formula: C74H98ClF4N13O13
• Molecular Weight: 1489.12 g/mol
• Exact Mass: 1487.70
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CC(C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(OC)c2cncc(F)c2)NC(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H98ClF4N13O13/c1-14-45(4)63-72(103)87(8)42-61(95)85(6)43-62(96)89(10)57(36-49-24-29-52(75)30-25-49)70(101)86(7)41-59(93)81-54(31-26-47-22-27-51(28-23-47)74(77,78)79)67(98)84-64(65(105-13)50-37-53(76)40-80-39-50)73(104)91(12)58(35-48-20-16-15-17-21-48)71(102)90(11)56(34-44(2)3)68(99)82-55(69(100)92-32-18-19-33-92)38-60(94)88(9)46(5)66(97)83-63/h15-17,20-25,27-30,37,39-40,44-46,54-58,63-65H,14,18-19,26,31-36,38,41-43H2,1-13H3,(H,81,93)(H,82,99)(H,83,97)(H,84,98)/t45-,46-,54-,55?,56-,57-,58-,63-,64-,65?/m0/s1
• InChIKey: SNOGHEXPFBFWNB-NVIIZWLTSA-N
• XLogP: 4.46
• TPSA: 301.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1489.12
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 171917199) is (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CC(C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(OC)c2cncc(F)c2)NC(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is SNOGHEXPFBFWNB-NVIIZWLTSA-N. The full InChI is InChI=1S/C74H98ClF4N13O13/c1-14-45(4)63-72(103)87(8)42-61(95)85(6)43-62(96)89(10)57(36-49-24-29-52(75)30-25-49)70(101)86(7)41-59(93)81-54(31-26-47-22-27-51(28-23-47)74(77,78)79)67(98)84-64(65(105-13)50-37-53(76)40-80-39-50)73(104)91(12)58(35-48-20-16-15-17-21-48)71(102)90(11)56(34-44(2)3)68(99)82-55(69(100)92-32-18-19-33-92)38-60(94)88(9)46(5)66(97)83-63/h15-17,20-25,27-30,37,39-40,44-46,54-58,63-65H,14,18-19,26,31-36,38,41-43H2,1-13H3,(H,81,93)(H,82,99)(H,83,97)(H,84,98)/t45-,46-,54-,55?,56-,57-,58-,63-,64-,65?/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1489.12 g/mol, XLogP of 4.46, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-9-[(5-fluoro-3-pyridinyl)-methoxymethyl]-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 171917199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).