(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C66H109ClF3N11O11 — CID 176839821

About (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176839821) has the molecular formula C66H109ClF3N11O11 and a molecular weight of 1325.11 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176839821
• Molecular Formula: C66H109ClF3N11O11
• Molecular Weight: 1325.11 g/mol
• Exact Mass: 1323.79
• IUPAC Name: (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)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)CN(C)C(=O)CN(C(C)C)C1=O
• InChI: InChI=1S/C66H109ClF3N11O11/c1-15-42(8)56-63(91)81(41(6)7)38-54(84)75(10)37-55(85)78(13)51(35-44-22-17-16-18-23-44)62(90)76(11)36-52(82)72-48(28-26-45-25-27-46(47(67)34-45)66(68,69)70)61(89)80-31-21-24-49(80)59(87)74-65(29-19-20-30-65)64(92)79(14)57(40(4)5)60(88)71-43(9)33-53(83)77(12)50(32-39(2)3)58(86)73-56/h39-51,56-57H,15-38H2,1-14H3,(H,71,88)(H,72,82)(H,73,86)(H,74,87)/t42-,43+,45?,46?,47?,48-,49-,50-,51-,56-,57-/m0/s1
• InChIKey: DLVRCYHMBFMMQU-ZIIHPTBCSA-N
• XLogP: 6.00
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.11
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
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,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176839821) is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)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)CN(C)C(=O)CN(C(C)C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is DLVRCYHMBFMMQU-ZIIHPTBCSA-N. The full InChI is InChI=1S/C66H109ClF3N11O11/c1-15-42(8)56-63(91)81(41(6)7)38-54(84)75(10)37-55(85)78(13)51(35-44-22-17-16-18-23-44)62(90)76(11)36-52(82)72-48(28-26-45-25-27-46(47(67)34-45)66(68,69)70)61(89)80-31-21-24-49(80)59(87)74-65(29-19-20-30-65)64(92)79(14)57(40(4)5)60(88)71-43(9)33-53(83)77(12)50(32-39(2)3)58(86)73-56/h39-51,56-57H,15-38H2,1-14H3,(H,71,88)(H,72,82)(H,73,86)(H,74,87)/t42-,43+,45?,46?,47?,48-,49-,50-,51-,56-,57-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1325.11 g/mol, XLogP of 6.00, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-7,10,13,22,25,29-hexamethyl-21-(2-methylpropyl)-16,28-di(propan-2-yl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176839821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).