(3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C68H97ClF4N12O12 — CID 171918054

About (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 171918054) has the molecular formula C68H97ClF4N12O12 and a molecular weight of 1386.04 g/mol. Its IUPAC name is (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 171918054
• Molecular Formula: C68H97ClF4N12O12
• Molecular Weight: 1386.04 g/mol
• Exact Mass: 1384.70
• IUPAC Name: (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(F)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C68H97ClF4N12O12/c1-14-41(4)56-64(95)78(8)38-54(87)77(7)39-55(88)81(11)51(36-45-22-26-46(70)27-23-45)62(93)80(10)43(6)58(89)74-49(29-25-44-24-28-47(48(69)35-44)68(71,72)73)61(92)85-34-20-21-50(85)60(91)76-67(30-16-17-31-67)66(97)83(13)57(40(2)3)65(96)82(12)52(63(94)84-32-18-15-19-33-84)37-53(86)79(9)42(5)59(90)75-56/h22-24,26-28,35,40-43,49-52,56-57H,14-21,25,29-34,36-39H2,1-13H3,(H,74,89)(H,75,90)(H,76,91)/t41-,42-,43+,49-,50?,51-,52-,56-,57-/m0/s1
• InChIKey: XJFCLDZIYXGEDS-AIUNTIHPSA-N
• XLogP: 4.27
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.04
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 171918054) is (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(F)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is XJFCLDZIYXGEDS-AIUNTIHPSA-N. The full InChI is InChI=1S/C68H97ClF4N12O12/c1-14-41(4)56-64(95)78(8)38-54(87)77(7)39-55(88)81(11)51(36-45-22-26-46(70)27-23-45)62(93)80(10)43(6)58(89)74-49(29-25-44-24-28-47(48(69)35-44)68(71,72)73)61(92)85-34-20-21-50(85)60(91)76-67(30-16-17-31-67)66(97)83(13)57(40(2)3)65(96)82(12)52(63(94)84-32-18-15-19-33-84)37-53(86)79(9)42(5)59(90)75-56/h22-24,26-28,35,40-43,49-52,56-57H,14-21,25,29-34,36-39H2,1-13H3,(H,74,89)(H,75,90)(H,76,91)/t41-,42-,43+,49-,50?,51-,52-,56-,57-/m0/s1.

What are the key properties of (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1386.04 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-[(4-fluorophenyl)methyl]-6,7,10,13,16,21,22,26,29-nonamethyl-25-(piperidine-1-carbonyl)-28-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 171918054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).