(3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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

C67H102ClF3N12O13 — CID 171918013

About (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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 171918013) has the molecular formula C67H102ClF3N12O13 and a molecular weight of 1376.07 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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: 171918013
• Molecular Formula: C67H102ClF3N12O13
• Molecular Weight: 1376.07 g/mol
• Exact Mass: 1374.73
• IUPAC Name: (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H102ClF3N12O13/c1-12-42(4)56-63(94)77(7)38-54(87)75(5)39-55(88)79(9)51(40-84)61(92)76(6)37-52(85)72-47(28-26-43-25-27-45(46(68)35-43)67(69,70)71)60(91)83-33-21-24-48(83)59(90)74-66(29-17-18-30-66)65(96)81(11)57(44-22-15-13-16-23-44)64(95)80(10)50(62(93)82-31-19-14-20-32-82)36-53(86)78(8)49(34-41(2)3)58(89)73-56/h25,27,35,41-42,44,47-51,56-57,84H,12-24,26,28-34,36-40H2,1-11H3,(H,72,85)(H,73,89)(H,74,90)/t42-,47-,48?,49-,50-,51-,56-,57-/m0/s1
• InChIKey: NHIOXIVWYHSPJT-ZNXWEEPMSA-N
• XLogP: 3.45
• TPSA: 290.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.07
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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 171918013) is (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CO)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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 NHIOXIVWYHSPJT-ZNXWEEPMSA-N. The full InChI is InChI=1S/C67H102ClF3N12O13/c1-12-42(4)56-63(94)77(7)38-54(87)75(5)39-55(88)79(9)51(40-84)61(92)76(6)37-52(85)72-47(28-26-43-25-27-45(46(68)35-43)67(69,70)71)60(91)83-33-21-24-48(83)59(90)74-66(29-17-18-30-66)65(96)81(11)57(44-22-15-13-16-23-44)64(95)80(10)50(62(93)82-31-19-14-20-32-82)36-53(86)78(8)49(34-41(2)3)58(89)73-56/h25,27,35,41-42,44,47-51,56-57,84H,12-24,26,28-34,36-40H2,1-11H3,(H,72,85)(H,73,89)(H,74,90)/t42-,47-,48?,49-,50-,51-,56-,57-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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 1376.07 g/mol, XLogP of 3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-9-(hydroxymethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)spiro[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 171918013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).