(3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide

C70H114ClF3N12O12 — CID 176840056

About (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide

(3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide (PubChem CID 176840056) has the molecular formula C70H114ClF3N12O12 and a molecular weight of 1408.20 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide
• PubChem CID: 176840056
• Molecular Formula: C70H114ClF3N12O12
• Molecular Weight: 1408.20 g/mol
• Exact Mass: 1406.83
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)[C@H](C(C)C)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/C70H114ClF3N12O12/c1-16-42(6)58-68(97)80(11)43(7)62(91)86-34-32-51(86)66(95)82(13)53(37-44-23-18-17-19-24-44)65(94)79(10)39-55(87)75-49(31-29-45-28-30-47(48(71)36-45)70(72,73)74)63(92)85-33-22-27-50(85)60(89)76-57(41(4)5)67(96)84(15)59(46-25-20-21-26-46)69(98)83(14)54(64(93)78(8)9)38-56(88)81(12)52(35-40(2)3)61(90)77-58/h40-54,57-59H,16-39H2,1-15H3,(H,75,87)(H,76,89)(H,77,90)/t42-,43-,45?,47?,48?,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1
• InChIKey: FBXAZURVFYLBDF-AXZMLQEQSA-N
• XLogP: 5.41
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.20
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide (CID 176840056) is (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)[C@H](C(C)C)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,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide?

The InChIKey is FBXAZURVFYLBDF-AXZMLQEQSA-N. The full InChI is InChI=1S/C70H114ClF3N12O12/c1-16-42(6)58-68(97)80(11)43(7)62(91)86-34-32-51(86)66(95)82(13)53(37-44-23-18-17-19-24-44)65(94)79(10)39-55(87)75-49(31-29-45-28-30-47(48(71)36-45)70(72,73)74)63(92)85-33-22-27-50(85)60(89)76-57(41(4)5)67(96)84(15)59(46-25-20-21-26-46)69(98)83(14)54(64(93)78(8)9)38-56(88)81(12)52(35-40(2)3)61(90)77-58/h40-54,57-59H,16-39H2,1-15H3,(H,75,87)(H,76,89)(H,77,90)/t42-,43-,45?,47?,48?,49-,50-,51-,52-,53-,54-,57-,58-,59-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide?

(3S,9S,12S,17S,20S,23S,27S,30S,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide has a molecular weight of 1408.20 g/mol, XLogP of 5.41, 12 rotatable bonds, 3 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,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-N,N,7,10,17,18,24,28,31-nonamethyl-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxo-33-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-27-carboxamide is sourced from PubChem (CID 176840056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).