(3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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

C71H108ClF3N12O13 — CID 171916843

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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 171916843) has the molecular formula C71H108ClF3N12O13 and a molecular weight of 1430.16 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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: 171916843
• Molecular Formula: C71H108ClF3N12O13
• Molecular Weight: 1430.16 g/mol
• Exact Mass: 1428.78
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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: COC[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](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CCC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C71H108ClF3N12O13/c1-43(2)38-55-60(90)77-51(42-100-12)63(93)80(7)45(5)62(92)87-37-31-54(87)66(96)82(9)53(30-27-46-22-15-13-16-23-46)65(95)79(6)41-57(88)76-50(29-26-47-25-28-48(49(72)39-47)71(73,74)75)64(94)86-36-21-24-52(86)61(91)78-70(32-17-18-33-70)69(99)84(11)59(44(3)4)68(98)83(10)56(40-58(89)81(55)8)67(97)85-34-19-14-20-35-85/h25,28,39,43-46,50-56,59H,13-24,26-27,29-38,40-42H2,1-12H3,(H,76,88)(H,77,90)(H,78,91)/t45-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1
• InChIKey: FQVSBOJOHVRKAY-XNHUJVQKSA-N
• XLogP: 5.02
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.16
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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 171916843) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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 COC[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](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CCC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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 FQVSBOJOHVRKAY-XNHUJVQKSA-N. The full InChI is InChI=1S/C71H108ClF3N12O13/c1-43(2)38-55-60(90)77-51(42-100-12)63(93)80(7)45(5)62(92)87-37-31-54(87)66(96)82(9)53(30-27-46-22-15-13-16-23-46)65(95)79(6)41-57(88)76-50(29-26-47-25-28-48(49(72)39-47)71(73,74)75)64(94)86-36-21-24-52(86)61(91)78-70(32-17-18-33-70)69(99)84(11)59(44(3)4)68(98)83(10)56(40-58(89)81(55)8)67(97)85-34-19-14-20-35-85/h25,28,39,43-46,50-56,59H,13-24,26-27,29-38,40-42H2,1-12H3,(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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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 1430.16 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-(2-cyclohexylethyl)-20-(methoxymethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-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 171916843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).