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

C71H101F8N11O12 — CID 171917238

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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 171917238) has the molecular formula C71H101F8N11O12 and a molecular weight of 1452.64 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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 171917238
• Molecular Formula: C71H101F8N11O12
• Molecular Weight: 1452.64 g/mol
• Exact Mass: 1451.75
• 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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)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@@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/C71H101F8N11O12/c1-15-40(7)58-62(95)80-43(10)63(96)89-30-27-51(89)66(99)88(17-3)54(35-44-21-24-46(25-22-44)70(74,75)76)65(98)84(11)38-55(91)81-50(26-23-45-33-48(72)57(49(73)34-45)71(77,78)79)64(97)90-37-47(102-18-4)36-53(90)61(94)83-69(28-19-20-29-69)68(101)87(14)59(41(8)16-2)67(100)85(12)42(9)32-56(92)86(13)52(31-39(5)6)60(93)82-58/h21-22,24-25,33-34,39-43,47,50-54,58-59H,15-20,23,26-32,35-38H2,1-14H3,(H,80,95)(H,81,91)(H,82,93)(H,83,94)/t40-,41-,42+,43-,47+,50-,51-,52-,53-,54-,58-,59-/m0/s1
• InChIKey: CPSOEMNOTQQNJZ-WHZVWAIWSA-N
• XLogP: 6.41
• TPSA: 267.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.64
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 171917238) 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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)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@@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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is CPSOEMNOTQQNJZ-WHZVWAIWSA-N. The full InChI is InChI=1S/C71H101F8N11O12/c1-15-40(7)58-62(95)80-43(10)63(96)89-30-27-51(89)66(99)88(17-3)54(35-44-21-24-46(25-22-44)70(74,75)76)65(98)84(11)38-55(91)81-50(26-23-45-33-48(72)57(49(73)34-45)71(77,78)79)64(97)90-37-47(102-18-4)36-53(90)61(94)83-69(28-19-20-29-69)68(101)87(14)59(41(8)16-2)67(100)85(12)42(9)32-56(92)86(13)52(31-39(5)6)60(93)82-58/h21-22,24-25,33-34,39-43,47,50-54,58-59H,15-20,23,26-32,35-38H2,1-14H3,(H,80,95)(H,81,91)(H,82,93)(H,83,94)/t40-,41-,42+,43-,47+,50-,51-,52-,53-,54-,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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1452.64 g/mol, XLogP of 6.41, 14 rotatable bonds, 4 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)phenyl]ethyl]-38-ethoxy-10-ethyl-7,17,24,27,28,31-hexamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 171917238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).