(3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C71H108ClF3N12O14S — CID 171916959

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 171916959) has the molecular formula C71H108ClF3N12O14S and a molecular weight of 1478.23 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 171916959
• Molecular Formula: C71H108ClF3N12O14S
• Molecular Weight: 1478.23 g/mol
• Exact Mass: 1476.75
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CC(C)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=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)N1C
• InChI: InChI=1S/C71H108ClF3N12O14S/c1-43(2)38-54-60(90)77-51(30-37-102(12,100)101)63(93)80(7)45(5)62(92)87-36-29-53(87)66(96)82(9)55(40-46-22-15-13-16-23-46)65(95)79(6)42-57(88)76-50(28-26-47-25-27-48(49(72)39-47)71(73,74)75)64(94)86-35-21-24-52(86)61(91)78-70(31-17-18-32-70)69(99)84(11)59(44(3)4)68(98)83(10)56(41-58(89)81(54)8)67(97)85-33-19-14-20-34-85/h25,27,39,43-46,50-56,59H,13-24,26,28-38,40-42H2,1-12H3,(H,76,88)(H,77,90)(H,78,91)/t45-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1
• InChIKey: NSHZZRQVIOUXPD-XNHUJVQKSA-N
• XLogP: 4.42
• TPSA: 304.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1478.23
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 171916959) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CC(C)C[C@H]1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=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)N1C.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is NSHZZRQVIOUXPD-XNHUJVQKSA-N. The full InChI is InChI=1S/C71H108ClF3N12O14S/c1-43(2)38-54-60(90)77-51(30-37-102(12,100)101)63(93)80(7)45(5)62(92)87-36-29-53(87)66(96)82(9)55(40-46-22-15-13-16-23-46)65(95)79(6)42-57(88)76-50(28-26-47-25-27-48(49(72)39-47)71(73,74)75)64(94)86-35-21-24-52(86)61(91)78-70(31-17-18-32-70)69(99)84(11)59(44(3)4)68(98)83(10)56(41-58(89)81(54)8)67(97)85-33-19-14-20-34-85/h25,27,39,43-46,50-56,59H,13-24,26,28-38,40-42H2,1-12H3,(H,76,88)(H,77,90)(H,78,91)/t45-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1478.23 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-20-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 171916959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).