(3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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

C70H98ClF3N12O12 — CID 156691505

About (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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 156691505) has the molecular formula C70H98ClF3N12O12 and a molecular weight of 1392.07 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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: 156691505
• Molecular Formula: C70H98ClF3N12O12
• Molecular Weight: 1392.07 g/mol
• Exact Mass: 1390.71
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)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)CNC1=O
• InChI: InChI=1S/C70H98ClF3N12O12/c1-14-44(6)61-65(94)75-39-59(89)80(8)41-60(90)83(11)55(37-48-24-29-50(71)30-25-48)68(97)81(9)40-57(87)76-51(31-26-46-22-27-49(28-23-46)70(72,73)74)63(92)77-52(34-42(2)3)66(95)85(13)56(36-47-20-16-15-17-21-47)69(98)84(12)54(35-43(4)5)64(93)78-53(67(96)86-32-18-19-33-86)38-58(88)82(10)45(7)62(91)79-61/h15-17,20-25,27-30,42-45,51-56,61H,14,18-19,26,31-41H2,1-13H3,(H,75,94)(H,76,87)(H,77,92)(H,78,93)(H,79,91)/t44-,45-,51-,52-,53-,54-,55-,56-,61-/m0/s1
• InChIKey: MZAQGCIVPOPLNC-DVRZFACISA-N
• XLogP: 4.24
• TPSA: 287.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.07
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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 156691505) is (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)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)CNC1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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 MZAQGCIVPOPLNC-DVRZFACISA-N. The full InChI is InChI=1S/C70H98ClF3N12O12/c1-14-44(6)61-65(94)75-39-59(89)80(8)41-60(90)83(11)55(37-48-24-29-50(71)30-25-48)68(97)81(9)40-57(87)76-51(31-26-46-22-27-49(28-23-46)70(72,73)74)63(92)77-52(34-42(2)3)66(95)85(13)56(36-47-20-16-15-17-21-47)69(98)84(12)54(35-43(4)5)64(93)78-53(67(96)86-32-18-19-33-86)38-58(88)82(10)45(7)62(91)79-61/h15-17,20-25,27-30,42-45,51-56,61H,14,18-19,26,31-41H2,1-13H3,(H,75,94)(H,76,87)(H,77,92)(H,78,93)(H,79,91)/t44-,45-,51-,52-,53-,54-,55-,56-,61-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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 1392.07 g/mol, XLogP of 4.24, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-4,7,16,19,22,30,31-heptamethyl-3,9-bis(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 156691505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).