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

C70H100Cl2F3N11O11 — CID 165041811

About (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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 165041811) has the molecular formula C70H100Cl2F3N11O11 and a molecular weight of 1399.54 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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: 165041811
• Molecular Formula: C70H100Cl2F3N11O11
• Molecular Weight: 1399.54 g/mol
• Exact Mass: 1397.69
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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: CCCC[C@@H]1NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C70H100Cl2F3N11O11/c1-16-18-24-53-66(94)86(15)56(37-46-22-20-19-21-23-46)64(92)78-54(33-42(3)4)67(95)83(12)45(8)35-59(88)84(13)55(34-43(5)6)65(93)79-62(44(7)17-2)69(97)82(11)40-60(89)80(9)41-61(90)85(14)57(38-48-25-29-49(71)30-26-48)68(96)81(10)39-58(87)76-52(63(91)77-53)32-28-47-27-31-50(51(72)36-47)70(73,74)75/h19-23,25-27,29-31,36,42-45,52-57,62H,16-18,24,28,32-35,37-41H2,1-15H3,(H,76,87)(H,77,91)(H,78,92)(H,79,93)/t44-,45+,52-,53-,54-,55-,56-,57-,62-/m0/s1
• InChIKey: OGCOMDUGEXHOPG-QDCMSOQLSA-N
• XLogP: 6.80
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.54
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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 165041811) is (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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 CCCC[C@@H]1NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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 OGCOMDUGEXHOPG-QDCMSOQLSA-N. The full InChI is InChI=1S/C70H100Cl2F3N11O11/c1-16-18-24-53-66(94)86(15)56(37-46-22-20-19-21-23-46)64(92)78-54(33-42(3)4)67(95)83(12)45(8)35-59(88)84(13)55(34-43(5)6)65(93)79-62(44(7)17-2)69(97)82(11)40-60(89)80(9)41-61(90)85(14)57(38-48-25-29-49(71)30-26-48)68(96)81(10)39-58(87)76-52(63(91)77-53)32-28-47-27-31-50(51(72)36-47)70(73,74)75/h19-23,25-27,29-31,36,42-45,52-57,62H,16-18,24,28,32-35,37-41H2,1-15H3,(H,76,87)(H,77,91)(H,78,92)(H,79,93)/t44-,45+,52-,53-,54-,55-,56-,57-,62-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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 1399.54 g/mol, XLogP of 6.80, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S,34R)-6-benzyl-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,7,16,19,22,25,31,34-octamethyl-3,30-bis(2-methylpropyl)-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 165041811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).