(3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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

C72H112ClF3N12O14S — CID 165016802

About (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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 165016802) has the molecular formula C72H112ClF3N12O14S and a molecular weight of 1494.27 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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: 165016802
• Molecular Formula: C72H112ClF3N12O14S
• Molecular Weight: 1494.27 g/mol
• Exact Mass: 1492.78
• IUPAC Name: (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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]1C(=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)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N(C)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C72H112ClF3N12O14S/c1-15-53-67(97)84(11)56(41-47-25-18-16-19-26-47)66(96)80(7)43-58(89)77-51(31-29-48-28-30-49(50(73)40-48)72(74,75)76)65(95)88-37-24-27-54(88)62(92)79-71(33-20-21-34-71)70(100)86(13)60(45(4)5)69(99)85(12)57(68(98)87-35-22-17-23-36-87)42-59(90)82(9)55(39-44(2)3)61(91)78-52(32-38-103(14,101)102)64(94)81(8)46(6)63(93)83(53)10/h28,30,40,44-47,51-57,60H,15-27,29,31-39,41-43H2,1-14H3,(H,77,89)(H,78,91)(H,79,92)/t46-,51-,52-,53-,54-,55-,56-,57-,60-/m0/s1
• InChIKey: KNWVOHBJQHTNOV-LTYLURHSSA-N
• XLogP: 5.05
• TPSA: 304.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.27
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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 165016802) is (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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]1C(=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)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N(C)[C@@H](C)C(=O)N1C.

What is the InChIKey of (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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 KNWVOHBJQHTNOV-LTYLURHSSA-N. The full InChI is InChI=1S/C72H112ClF3N12O14S/c1-15-53-67(97)84(11)56(41-47-25-18-16-19-26-47)66(96)80(7)43-58(89)77-51(31-29-48-28-30-49(50(73)40-48)72(74,75)76)65(95)88-37-24-27-54(88)62(92)79-71(33-20-21-34-71)70(100)86(13)60(45(4)5)69(99)85(12)57(68(98)87-35-22-17-23-36-87)42-59(90)82(9)55(39-44(2)3)61(91)78-52(32-38-103(14,101)102)64(94)81(8)46(6)63(93)83(53)10/h28,30,40,44-47,51-57,60H,15-27,29,31-39,41-43H2,1-14H3,(H,77,89)(H,78,91)(H,79,92)/t46-,51-,52-,53-,54-,55-,56-,57-,60-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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 1494.27 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-12-ethyl-7,10,13,15,16,22,26,29-octamethyl-21-(2-methylpropyl)-18-(2-methylsulfonylethyl)-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 165016802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).