(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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

C64H105ClF3N11O11 — CID 176840186

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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 176840186) has the molecular formula C64H105ClF3N11O11 and a molecular weight of 1297.06 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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: 176840186
• Molecular Formula: C64H105ClF3N11O11
• Molecular Weight: 1297.06 g/mol
• Exact Mass: 1295.76
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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](C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)N(C)C(=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/C64H105ClF3N11O11/c1-17-38(4)53-61(89)74(13)41(7)55(83)79-31-29-48(79)58(86)75(14)50(35-42-22-19-18-20-23-42)57(85)71(10)36-51(80)69-46(28-26-43-25-27-44(45(65)34-43)64(66,67)68)56(84)78-30-21-24-47(78)60(88)77(16)63(8,9)62(90)76(15)49(32-37(2)3)59(87)72(11)39(5)33-52(81)73(12)40(6)54(82)70-53/h37-50,53H,17-36H2,1-16H3,(H,69,80)(H,70,82)/t38-,39+,40-,41-,43?,44?,45?,46-,47-,48-,49-,50-,53-/m0/s1
• InChIKey: OHSQMKYTHSPDJA-DQUWZNOJSA-N
• XLogP: 5.27
• TPSA: 240.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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 176840186) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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](C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)N(C)C(=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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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 OHSQMKYTHSPDJA-DQUWZNOJSA-N. The full InChI is InChI=1S/C64H105ClF3N11O11/c1-17-38(4)53-61(89)74(13)41(7)55(83)79-31-29-48(79)58(86)75(14)50(35-42-22-19-18-20-23-42)57(85)71(10)36-51(80)69-46(28-26-43-25-27-44(45(65)34-43)64(66,67)68)56(84)78-30-21-24-47(78)60(88)77(16)63(8,9)62(90)76(15)49(32-37(2)3)59(87)72(11)39(5)33-52(81)73(12)40(6)54(82)70-53/h37-50,53H,17-36H2,1-16H3,(H,69,80)(H,70,82)/t38-,39+,40-,41-,43?,44?,45?,46-,47-,48-,49-,50-,53-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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 1297.06 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,23,24,27,28,31,33,33,34-dodecamethyl-30-(2-methylpropyl)-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 176840186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).