(3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone

C67H104ClF3N12O12 — CID 165110286

About (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone

(3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone (PubChem CID 165110286) has the molecular formula C67H104ClF3N12O12 and a molecular weight of 1362.09 g/mol. Its IUPAC name is (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone.

Molecular Properties

• Compound Name: (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone
• PubChem CID: 165110286
• Molecular Formula: C67H104ClF3N12O12
• Molecular Weight: 1362.09 g/mol
• Exact Mass: 1360.75
• IUPAC Name: (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone
• SMILES: CC[C@H](C)C1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H104ClF3N12O12/c1-13-43(6)58-66(95)78(9)39-56(87)76(7)40-57(88)80(11)52(36-44-22-15-14-16-23-44)65(94)77(8)38-53(84)73-48(29-27-45-26-28-46(47(68)35-45)67(69,70)71)64(93)83-33-21-24-50(83)60(89)72-30-18-17-25-54(85)81(12)59(42(4)5)62(91)74-49(63(92)82-31-19-20-32-82)37-55(86)79(10)51(34-41(2)3)61(90)75-58/h26,28,35,41-44,48-52,58-59H,13-25,27,29-34,36-40H2,1-12H3,(H,72,89)(H,73,84)(H,74,91)(H,75,90)/t43-,48-,49-,50-,51-,52-,58?,59-/m0/s1
• InChIKey: ZVHFESHHDZUUBW-AIZPHQIVSA-N
• XLogP: 4.62
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1362.09
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The IUPAC name of (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone (CID 165110286) is (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone.

What is the SMILES notation for (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The canonical SMILES for (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone is CC[C@H](C)C1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

The InChIKey is ZVHFESHHDZUUBW-AIZPHQIVSA-N. The full InChI is InChI=1S/C67H104ClF3N12O12/c1-13-43(6)58-66(95)78(9)39-56(87)76(7)40-57(88)80(11)52(36-44-22-15-14-16-23-44)65(94)77(8)38-53(84)73-48(29-27-45-26-28-46(47(68)35-45)67(69,70)71)64(93)83-33-21-24-50(83)60(89)72-30-18-17-25-54(85)81(12)59(42(4)5)62(91)74-49(63(92)82-31-19-20-32-82)37-55(86)79(10)51(34-41(2)3)61(90)75-58/h26,28,35,41-44,48-52,58-59H,13-25,27,29-34,36-40H2,1-12H3,(H,72,89)(H,73,84)(H,74,91)(H,75,90)/t43-,48-,49-,50-,51-,52-,58?,59-/m0/s1.

What are the key properties of (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone?

(3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone has a molecular weight of 1362.09 g/mol, XLogP of 4.62, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,21S,25S,28S,37S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-28-propan-2-yl-25-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,26,29,35-undecazabicyclo[35.3.0]tetracontane-2,5,8,11,14,17,20,23,27,30,36-undecone is sourced from PubChem (CID 165110286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).