(3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide

C68H104ClF3N12O12 — CID 165026734

About (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide

(3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide (PubChem CID 165026734) has the molecular formula C68H104ClF3N12O12 and a molecular weight of 1374.10 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide
• PubChem CID: 165026734
• Molecular Formula: C68H104ClF3N12O12
• Molecular Weight: 1374.10 g/mol
• Exact Mass: 1372.75
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide
• SMILES: C=C(CC)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)NC(=O)[C@H]([C@@H](C)CC)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/C68H104ClF3N12O12/c1-15-41(5)57-67(96)79(11)43(7)62(91)84-34-31-51(84)66(95)81(13)53(37-44-23-18-17-19-24-44)65(94)78(10)39-54(85)74-48(30-28-45-27-29-46(47(69)36-45)68(70,71)72)64(93)83-33-22-25-50(83)59(88)73-32-21-20-26-55(86)82(14)58(42(6)16-2)61(90)75-49(63(92)77(8)9)38-56(87)80(12)52(35-40(3)4)60(89)76-57/h27,29,36,40,42-44,48-53,57-58H,5,15-26,28,30-35,37-39H2,1-4,6-14H3,(H,73,88)(H,74,85)(H,75,90)(H,76,89)/t42-,43-,48-,49-,50-,51-,52-,53-,57-,58-/m0/s1
• InChIKey: LZXCECVHRZIGHZ-REUDSLNDSA-N
• XLogP: 4.93
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1374.10
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide (CID 165026734) is (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide is C=C(CC)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)NC(=O)[C@H]([C@@H](C)CC)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,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

The InChIKey is LZXCECVHRZIGHZ-REUDSLNDSA-N. The full InChI is InChI=1S/C68H104ClF3N12O12/c1-15-41(5)57-67(96)79(11)43(7)62(91)84-34-31-51(84)66(95)81(13)53(37-44-23-18-17-19-24-44)65(94)78(10)39-54(85)74-48(30-28-45-27-29-46(47(69)36-45)68(70,71)72)64(93)83-33-22-25-50(83)59(88)73-32-21-20-26-55(86)82(14)58(42(6)16-2)61(90)75-49(63(92)77(8)9)38-56(87)80(12)52(35-40(3)4)60(89)76-57/h27,29,36,40,42-44,48-53,57-58H,5,15-26,28,30-35,37-39H2,1-4,6-14H3,(H,73,88)(H,74,85)(H,75,90)(H,76,89)/t42-,43-,48-,49-,50-,51-,52-,53-,57-,58-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide?

(3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide has a molecular weight of 1374.10 g/mol, XLogP of 4.93, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,39S)-30-[(2S)-butan-2-yl]-20-but-1-en-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-N,N,7,10,17,18,24,31-octamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,38-undecaoxo-1,4,7,10,15,18,21,24,28,31,37-undecazatricyclo[37.3.0.012,15]dotetracontane-27-carboxamide is sourced from PubChem (CID 165026734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).