(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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

C71H111ClF6N12O12 — CID 176840329

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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 176840329) has the molecular formula C71H111ClF6N12O12 and a molecular weight of 1474.18 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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: 176840329
• Molecular Formula: C71H111ClF6N12O12
• Molecular Weight: 1474.18 g/mol
• Exact Mass: 1472.80
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C2CCCCC2)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](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C71H111ClF6N12O12/c1-11-43(3)59-66(100)84(6)41-57(93)82(4)42-58(94)86(8)53(38-45-24-28-47(29-25-45)70(73,74)75)64(98)83(5)40-55(91)79-50(31-27-44-26-30-48(49(72)37-44)71(76,77)78)63(97)90-36-20-23-52(90)62(96)81-69(32-16-17-33-69)68(102)88(10)60(46-21-14-13-15-22-46)67(101)87(9)54(65(99)89-34-18-19-35-89)39-56(92)85(7)51(12-2)61(95)80-59/h43-54,59-60H,11-42H2,1-10H3,(H,79,91)(H,80,95)(H,81,96)/t43-,44?,45?,47?,48?,49?,50-,51-,52-,53-,54-,59-,60-/m0/s1
• InChIKey: NPTVTVFFIIROGH-DMKBOXSTSA-N
• XLogP: 6.25
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.18
LogP ≤ 5	6.25
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,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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 176840329) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)N(C)C(=O)[C@H](C2CCCCC2)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](CC2CCC(C(F)(F)F)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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 NPTVTVFFIIROGH-DMKBOXSTSA-N. The full InChI is InChI=1S/C71H111ClF6N12O12/c1-11-43(3)59-66(100)84(6)41-57(93)82(4)42-58(94)86(8)53(38-45-24-28-47(29-25-45)70(73,74)75)64(98)83(5)40-55(91)79-50(31-27-44-26-30-48(49(72)37-44)71(76,77)78)63(97)90-36-20-23-52(90)62(96)81-69(32-16-17-33-69)68(102)88(10)60(46-21-14-13-15-22-46)67(101)87(9)54(65(99)89-34-18-19-35-89)39-56(92)85(7)51(12-2)61(95)80-59/h43-54,59-60H,11-42H2,1-10H3,(H,79,91)(H,80,95)(H,81,96)/t43-,44?,45?,47?,48?,49?,50-,51-,52-,53-,54-,59-,60-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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 1474.18 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-25-(pyrrolidine-1-carbonyl)-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 176840329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).