(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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone

C69H112ClF3N12O12 — CID 176839203

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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone

(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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 176839203) has the molecular formula C69H112ClF3N12O12 and a molecular weight of 1394.17 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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone.

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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 176839203
• Molecular Formula: C69H112ClF3N12O12
• Molecular Weight: 1394.17 g/mol
• Exact Mass: 1392.82
• 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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](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)[C@H](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/C69H112ClF3N12O12/c1-15-42(6)57-67(96)78(10)44(8)62(91)85-34-30-51(85)65(94)80(12)53(37-45-23-18-16-19-24-45)64(93)77(9)39-55(86)75-49(29-27-46-26-28-47(48(70)36-46)69(71,72)73)63(92)84-33-22-25-50(84)59(88)74-43(7)61(90)82(14)58(41(4)5)68(97)81(13)54(66(95)83-31-20-17-21-32-83)38-56(87)79(11)52(35-40(2)3)60(89)76-57/h40-54,57-58H,15-39H2,1-14H3,(H,74,88)(H,75,86)(H,76,89)/t42-,43-,44-,46?,47?,48?,49-,50-,51-,52-,53-,54-,57-,58-/m0/s1
• InChIKey: BBTYFJYBRRTOHP-XWQPFTIQSA-N
• XLogP: 5.17
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.17
LogP ≤ 5	5.17
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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 176839203) 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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-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,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](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)[C@H](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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is BBTYFJYBRRTOHP-XWQPFTIQSA-N. The full InChI is InChI=1S/C69H112ClF3N12O12/c1-15-42(6)57-67(96)78(10)44(8)62(91)85-34-30-51(85)65(94)80(12)53(37-45-23-18-16-19-24-45)64(93)77(9)39-55(86)75-49(29-27-46-26-28-47(48(70)36-46)69(71,72)73)63(92)84-33-22-25-50(84)59(88)74-43(7)61(90)82(14)58(41(4)5)68(97)81(13)54(66(95)83-31-20-17-21-32-83)38-56(87)79(11)52(35-40(2)3)60(89)76-57/h40-54,57-58H,15-39H2,1-14H3,(H,74,88)(H,75,86)(H,76,89)/t42-,43-,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,33S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone?

(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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1394.17 g/mol, XLogP of 5.17, 11 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)-7,10,17,18,24,28,31,33-octamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 176839203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).