(3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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

C73H114ClF3N12O13 — CID 163765727

About (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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

(3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 163765727) has the molecular formula C73H114ClF3N12O13 and a molecular weight of 1460.23 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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: (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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: 163765727
• Molecular Formula: C73H114ClF3N12O13
• Molecular Weight: 1460.23 g/mol
• Exact Mass: 1458.83
• IUPAC Name: (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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)CCOC[C@@H]1NC(=O)C(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)CCCCNC(=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/C73H114ClF3N12O13/c1-45(2)32-38-102-44-54-67(96)82(9)48(7)66(95)89-37-31-56(89)70(99)84(11)58(41-49-23-16-14-17-24-49)69(98)81(8)43-60(90)79-53(30-28-50-27-29-51(52(74)40-50)73(75,76)77)68(97)88-36-22-25-55(88)64(93)78-33-19-18-26-61(91)86(13)63(47(5)6)72(101)85(12)59(71(100)87-34-20-15-21-35-87)42-62(92)83(10)57(39-46(3)4)65(94)80-54/h27,29,40,45-49,53-59,63H,14-26,28,30-39,41-44H2,1-13H3,(H,78,93)(H,79,90)(H,80,94)/t48-,53-,54-,55-,56-,57?,58-,59-,63-/m0/s1
• InChIKey: MCCJZROVKNURKU-CXKYSHKGSA-N
• XLogP: 5.90
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.23
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 163765727) is (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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)CCOC[C@@H]1NC(=O)C(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)CCCCNC(=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,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 MCCJZROVKNURKU-CXKYSHKGSA-N. The full InChI is InChI=1S/C73H114ClF3N12O13/c1-45(2)32-38-102-44-54-67(96)82(9)48(7)66(95)89-37-31-56(89)70(99)84(11)58(41-49-23-16-14-17-24-49)69(98)81(8)43-60(90)79-53(30-28-50-27-29-51(52(74)40-50)73(75,76)77)68(97)88-36-22-25-55(88)64(93)78-33-19-18-26-61(91)86(13)63(47(5)6)72(101)85(12)59(71(100)87-34-20-15-21-35-87)42-62(92)83(10)57(39-46(3)4)65(94)80-54/h27,29,40,45-49,53-59,63H,14-26,28,30-39,41-44H2,1-13H3,(H,78,93)(H,79,90)(H,80,94)/t48-,53-,54-,55-,56-,57?,58-,59-,63-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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?

(3S,9S,12S,17S,20S,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 1460.23 g/mol, XLogP of 5.90, 14 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,27S,30S,39S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-20-(3-methylbutoxymethyl)-23-(2-methylpropyl)-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 163765727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).