(3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone

C70H106ClF3N12O14S — CID 165057528

About (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone

(3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone (PubChem CID 165057528) has the molecular formula C70H106ClF3N12O14S and a molecular weight of 1464.20 g/mol. Its IUPAC name is (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone.

Molecular Properties

• Compound Name: (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone
• PubChem CID: 165057528
• Molecular Formula: C70H106ClF3N12O14S
• Molecular Weight: 1464.20 g/mol
• Exact Mass: 1462.73
• IUPAC Name: (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)C(CCS(C)(=O)=O)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)/C(=C\Cc2ccc(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/C70H106ClF3N12O14S/c1-13-44(4)59-68(97)79(7)45(5)63(92)86-37-31-53(86)66(95)81(9)54(40-46-23-16-14-17-24-46)65(94)78(6)42-56(87)76-50(30-28-47-27-29-48(49(71)39-47)70(72,73)74)64(93)85-36-22-25-52(85)61(90)75-33-19-18-26-57(88)83(11)60(43(2)3)69(98)82(10)55(67(96)84-34-20-15-21-35-84)41-58(89)80(8)51(62(91)77-59)32-38-101(12,99)100/h27,29-30,39,43-46,51-55,59-60H,13-26,28,31-38,40-42H2,1-12H3,(H,75,90)(H,76,87)(H,77,91)/b50-30+/t44-,45-,51?,52-,53-,54-,55-,59-,60-/m0/s1
• InChIKey: QQZCPCWFHVBEGQ-NTQVNFLGSA-N
• XLogP: 4.40
• TPSA: 304.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1464.20
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone?

The IUPAC name of (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone (CID 165057528) is (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone.

What is the SMILES notation for (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone?

The canonical SMILES for (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone is CC[C@H](C)[C@@H]1NC(=O)C(CCS(C)(=O)=O)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CCCCNC(=O)[C@@H]2CCCN2C(=O)/C(=C\Cc2ccc(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 (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone?

The InChIKey is QQZCPCWFHVBEGQ-NTQVNFLGSA-N. The full InChI is InChI=1S/C70H106ClF3N12O14S/c1-13-44(4)59-68(97)79(7)45(5)63(92)86-37-31-53(86)66(95)81(9)54(40-46-23-16-14-17-24-46)65(94)78(6)42-56(87)76-50(30-28-47-27-29-48(49(71)39-47)70(72,73)74)64(93)85-36-22-25-52(85)61(90)75-33-19-18-26-57(88)83(11)60(43(2)3)69(98)82(10)55(67(96)84-34-20-15-21-35-84)41-58(89)80(8)51(62(91)77-59)32-38-101(12,99)100/h27,29-30,39,43-46,51-55,59-60H,13-26,28,31-38,40-42H2,1-12H3,(H,75,90)(H,76,87)(H,77,91)/b50-30+/t44-,45-,51?,52-,53-,54-,55-,59-,60-/m0/s1.

What are the key properties of (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone?

(3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone has a molecular weight of 1464.20 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,9S,12S,17S,20S,27S,30S,39S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethylidene]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylsulfonylethyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-2,5,8,11,16,19,22,25,29,32,38-undecone is sourced from PubChem (CID 165057528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).