(3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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

C69H104ClF3N12O12 — CID 171917212

About (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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 171917212) has the molecular formula C69H104ClF3N12O12 and a molecular weight of 1386.11 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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: 171917212
• Molecular Formula: C69H104ClF3N12O12
• Molecular Weight: 1386.11 g/mol
• Exact Mass: 1384.75
• IUPAC Name: (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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)C[C@H]1C(=O)N[C@@H](C2CC2)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCCC2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C
• InChI: InChI=1S/C69H104ClF3N12O12/c1-42(2)35-51-60(90)75-58(46-26-27-46)65(95)79(7)40-56(88)77(5)41-57(89)81(9)52(37-44-21-14-12-15-22-44)63(93)78(6)39-54(86)74-49(29-25-45-24-28-47(48(70)36-45)69(71,72)73)62(92)85-34-20-23-50(85)61(91)76-68(30-16-17-31-68)67(97)83(11)59(43(3)4)66(96)82(10)53(38-55(87)80(51)8)64(94)84-32-18-13-19-33-84/h24,28,36,42-44,46,49-53,58-59H,12-23,25-27,29-35,37-41H2,1-11H3,(H,74,86)(H,75,90)(H,76,91)/t49-,50?,51-,52-,53-,58-,59-/m0/s1
• InChIKey: QFFZQTUXYRAYOT-GIVCCQSNSA-N
• XLogP: 4.86
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1386.11
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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 171917212) is (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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)C[C@H]1C(=O)N[C@@H](C2CC2)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCCC2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N1C.

What is the InChIKey of (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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 QFFZQTUXYRAYOT-GIVCCQSNSA-N. The full InChI is InChI=1S/C69H104ClF3N12O12/c1-42(2)35-51-60(90)75-58(46-26-27-46)65(95)79(7)40-56(88)77(5)41-57(89)81(9)52(37-44-21-14-12-15-22-44)63(93)78(6)39-54(86)74-49(29-25-45-24-28-47(48(70)36-45)69(71,72)73)62(92)85-34-20-23-50(85)61(91)76-68(30-16-17-31-68)67(97)83(11)59(43(3)4)66(96)82(10)53(38-55(87)80(51)8)64(94)84-32-18-13-19-33-84/h24,28,36,42-44,46,49-53,58-59H,12-23,25-27,29-35,37-41H2,1-11H3,(H,74,86)(H,75,90)(H,76,91)/t49-,50?,51-,52-,53-,58-,59-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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 1386.11 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-18-cyclopropyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-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 171917212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).