(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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

C70H112ClF6N11O12 — CID 176839031

About (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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 176839031) has the molecular formula C70H112ClF6N11O12 and a molecular weight of 1449.17 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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: 176839031
• Molecular Formula: C70H112ClF6N11O12
• Molecular Weight: 1449.17 g/mol
• Exact Mass: 1447.81
• IUPAC Name: (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1
• InChI: InChI=1S/C70H112ClF6N11O12/c1-14-42(5)59-65(97)83(9)39-57(91)81(7)40-58(92)86(12)54(35-45-22-26-47(27-23-45)69(72,73)74)64(96)82(8)38-55(89)78-51(29-25-44-24-28-49(50(71)34-44)70(75,76)77)63(95)88-37-48(100-15-2)36-53(88)62(94)80-68(30-18-19-31-68)67(99)87(13)60(46-20-16-17-21-46)66(98)84(10)43(6)33-56(90)85(11)52(32-41(3)4)61(93)79-59/h41-54,59-60H,14-40H2,1-13H3,(H,78,89)(H,79,93)(H,80,94)/t42-,43+,44?,45?,47?,48+,49?,50?,51-,52-,53-,54-,59-,60-/m0/s1
• InChIKey: AMQUUOMHDXPCGN-JWAHTNSJSA-N
• XLogP: 6.91
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.17
LogP ≤ 5	6.91
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,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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 176839031) is (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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 CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1.

What is the InChIKey of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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 AMQUUOMHDXPCGN-JWAHTNSJSA-N. The full InChI is InChI=1S/C70H112ClF6N11O12/c1-14-42(5)59-65(97)83(9)39-57(91)81(7)40-58(92)86(12)54(35-45-22-26-47(27-23-45)69(72,73)74)64(96)82(8)38-55(89)78-51(29-25-44-24-28-49(50(71)34-44)70(75,76)77)63(95)88-37-48(100-15-2)36-53(88)62(94)80-68(30-18-19-31-68)67(99)87(13)60(46-20-16-17-21-46)66(98)84(10)43(6)33-56(90)85(11)52(32-41(3)4)61(93)79-59/h41-54,59-60H,14-40H2,1-13H3,(H,78,89)(H,79,93)(H,80,94)/t42-,43+,44?,45?,47?,48+,49?,50?,51-,52-,53-,54-,59-,60-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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 1449.17 g/mol, XLogP of 6.91, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]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 176839031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).