(3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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

C68H103ClF3N11O11 — CID 156692196

About (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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 156692196) has the molecular formula C68H103ClF3N11O11 and a molecular weight of 1343.08 g/mol. Its IUPAC name is (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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: 156692196
• Molecular Formula: C68H103ClF3N11O11
• Molecular Weight: 1343.08 g/mol
• Exact Mass: 1341.75
• IUPAC Name: (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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](CC2CCCCC2)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)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)CN(C)C1=O
• InChI: InChI=1S/C68H103ClF3N11O11/c1-17-43(6)59-65(93)79(12)39-57(86)77(10)40-58(87)82(15)54(37-47-25-30-49(69)31-26-47)64(92)78(11)38-55(84)73-50(32-27-45-23-28-48(29-24-45)68(70,71)72)60(88)74-52(34-42(4)5)63(91)83(16)67(8,9)66(94)75-51(33-41(2)3)62(90)80(13)44(7)35-56(85)81(14)53(61(89)76-59)36-46-21-19-18-20-22-46/h23-26,28-31,41-44,46,50-54,59H,17-22,27,32-40H2,1-16H3,(H,73,84)(H,74,88)(H,75,94)(H,76,89)/t43-,44+,50-,51-,52+,53-,54-,59-/m0/s1
• InChIKey: IQXMFQAWCOOTLU-IBZPJADJSA-N
• XLogP: 6.10
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.08
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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 156692196) is (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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](CC2CCCCC2)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)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)CN(C)C1=O.

What is the InChIKey of (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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 IQXMFQAWCOOTLU-IBZPJADJSA-N. The full InChI is InChI=1S/C68H103ClF3N11O11/c1-17-43(6)59-65(93)79(12)39-57(86)77(10)40-58(87)82(15)54(37-47-25-30-49(69)31-26-47)64(92)78(11)38-55(84)73-50(32-27-45-23-28-48(29-24-45)68(70,71)72)60(88)74-52(34-42(4)5)63(91)83(16)67(8,9)66(94)75-51(33-41(2)3)62(90)80(13)44(7)35-56(85)81(14)53(61(89)76-59)36-46-21-19-18-20-22-46/h23-26,28-31,41-44,46,50-54,59H,17-22,27,32-40H2,1-16H3,(H,73,84)(H,74,88)(H,75,94)(H,76,89)/t43-,44+,50-,51-,52+,53-,54-,59-/m0/s1.

What are the key properties of (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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 1343.08 g/mol, XLogP of 6.10, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9R,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-30-(cyclohexylmethyl)-1,6,6,7,16,19,22,25,31,34-decamethyl-3,9-bis(2-methylpropyl)-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 156692196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).