(3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C71H113F8N11O12 — CID 176839413

About (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 176839413) has the molecular formula C71H113F8N11O12 and a molecular weight of 1464.73 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-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,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 176839413
• Molecular Formula: C71H113F8N11O12
• Molecular Weight: 1464.73 g/mol
• Exact Mass: 1463.84
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H]([C@@H](C)CC)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)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(CC)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1
• InChI: InChI=1S/C71H113F8N11O12/c1-16-40(7)58-66(99)85(13)43(10)62(95)89-30-27-51(89)65(98)88(18-3)54(35-44-21-24-46(25-22-44)70(74,75)76)64(97)83(11)38-55(91)80-50(26-23-45-33-48(72)57(49(73)34-45)71(77,78)79)63(96)90-37-47(102-19-4)36-53(90)61(94)82-69(28-20-29-69)68(101)87(15)59(41(8)17-2)67(100)84(12)42(9)32-56(92)86(14)52(31-39(5)6)60(93)81-58/h39-54,57-59H,16-38H2,1-15H3,(H,80,91)(H,81,93)(H,82,94)/t40-,41-,42+,43-,44?,45?,46?,47+,48?,49?,50-,51-,52-,53-,54-,57?,58-,59-/m0/s1
• InChIKey: WEVURVVQCDNOEM-CLHKJYKQSA-N
• XLogP: 6.97
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.73
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-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,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 176839413) is (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-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,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-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,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H]([C@@H](C)CC)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)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(CC)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is WEVURVVQCDNOEM-CLHKJYKQSA-N. The full InChI is InChI=1S/C71H113F8N11O12/c1-16-40(7)58-66(99)85(13)43(10)62(95)89-30-27-51(89)65(98)88(18-3)54(35-44-21-24-46(25-22-44)70(74,75)76)64(97)83(11)38-55(91)80-50(26-23-45-33-48(72)57(49(73)34-45)71(77,78)79)63(96)90-37-47(102-19-4)36-53(90)61(94)82-69(28-20-29-69)68(101)87(15)59(41(8)17-2)67(100)84(12)42(9)32-56(92)86(14)52(31-39(5)6)60(93)81-58/h39-54,57-59H,16-38H2,1-15H3,(H,80,91)(H,81,93)(H,82,94)/t40-,41-,42+,43-,44?,45?,46?,47+,48?,49?,50-,51-,52-,53-,54-,57?,58-,59-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1464.73 g/mol, XLogP of 6.97, 14 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,27R,30S,36S,38R)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 176839413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).