(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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

C71H111ClF6N12O13 — CID 176840141

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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 176840141) has the molecular formula C71H111ClF6N12O13 and a molecular weight of 1490.18 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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: 176840141
• Molecular Formula: C71H111ClF6N12O13
• Molecular Weight: 1490.18 g/mol
• Exact Mass: 1488.80
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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@H](C)[C@@H]1NC(=O)[C@H](COCC(F)(F)F)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](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C71H111ClF6N12O13/c1-12-43(4)57-66(100)83(7)44(5)61(95)90-35-29-51(90)64(98)85(9)52(37-45-22-15-13-16-23-45)63(97)82(6)39-55(91)79-49(28-26-46-25-27-47(48(72)36-46)71(76,77)78)62(96)89-34-21-24-50(89)60(94)81-69(30-17-18-31-69)68(102)87(11)58(42(2)3)67(101)86(10)53(65(99)88-32-19-14-20-33-88)38-56(92)84(8)54(59(93)80-57)40-103-41-70(73,74)75/h42-54,57-58H,12-41H2,1-11H3,(H,79,91)(H,80,93)(H,81,94)/t43-,44-,46?,47?,48?,49-,50-,51-,52-,53-,54-,57-,58-/m0/s1
• InChIKey: UTFKXELQGZKWMV-GDJLQUSKSA-N
• XLogP: 5.62
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.18
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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 176840141) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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@H](C)[C@@H]1NC(=O)[C@H](COCC(F)(F)F)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](CC2CCCCC2)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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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 UTFKXELQGZKWMV-GDJLQUSKSA-N. The full InChI is InChI=1S/C71H111ClF6N12O13/c1-12-43(4)57-66(100)83(7)44(5)61(95)90-35-29-51(90)64(98)85(9)52(37-45-22-15-13-16-23-45)63(97)82(6)39-55(91)79-49(28-26-46-25-27-47(48(72)36-46)71(76,77)78)62(96)89-34-21-24-50(89)60(94)81-69(30-17-18-31-69)68(102)87(11)58(42(2)3)67(101)86(10)53(65(99)88-32-19-14-20-33-88)38-56(92)84(8)54(59(93)80-57)40-103-41-70(73,74)75/h42-54,57-58H,12-41H2,1-11H3,(H,79,91)(H,80,93)(H,81,94)/t43-,44-,46?,47?,48?,49-,50-,51-,52-,53-,54-,57-,58-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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 1490.18 g/mol, XLogP of 5.62, 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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-27-(piperidine-1-carbonyl)-30-propan-2-yl-23-(2,2,2-trifluoroethoxymethyl)spiro[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 176840141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).