(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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

C69H97F8N11O11 — CID 171917462

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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 171917462) has the molecular formula C69H97F8N11O11 and a molecular weight of 1408.58 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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: 171917462
• Molecular Formula: C69H97F8N11O11
• Molecular Weight: 1408.58 g/mol
• Exact Mass: 1407.72
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C69H97F8N11O11/c1-15-39(5)56-64(97)83(11)42(8)60(93)88-31-27-50(88)63(96)85(13)52(36-43-21-24-45(25-22-43)68(72,73)74)62(95)81(9)37-53(89)78-48(26-23-44-34-46(70)55(47(71)35-44)69(75,76)77)61(94)87-30-19-20-49(87)59(92)80-67(28-17-18-29-67)66(99)86(14)57(40(6)16-2)65(98)82(10)41(7)33-54(90)84(12)51(32-38(3)4)58(91)79-56/h21-22,24-25,34-35,38-42,48-52,56-57H,15-20,23,26-33,36-37H2,1-14H3,(H,78,89)(H,79,91)(H,80,92)/t39-,40-,41+,42-,48-,49-,50-,51-,52-,56-,57-/m0/s1
• InChIKey: MRQBWZYMNVYWFG-XWEADHNXSA-N
• XLogP: 6.34
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.58
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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 171917462) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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 MRQBWZYMNVYWFG-XWEADHNXSA-N. The full InChI is InChI=1S/C69H97F8N11O11/c1-15-39(5)56-64(97)83(11)42(8)60(93)88-31-27-50(88)63(96)85(13)52(36-43-21-24-45(25-22-43)68(72,73)74)62(95)81(9)37-53(89)78-48(26-23-44-34-46(70)55(47(71)35-44)69(75,76)77)61(94)87-30-19-20-49(87)59(92)80-67(28-17-18-29-67)66(99)86(14)57(40(6)16-2)65(98)82(10)41(7)33-54(90)84(12)51(32-38(3)4)58(91)79-56/h21-22,24-25,34-35,38-42,48-52,56-57H,15-20,23,26-33,36-37H2,1-14H3,(H,78,89)(H,79,91)(H,80,92)/t39-,40-,41+,42-,48-,49-,50-,51-,52-,56-,57-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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 1408.58 g/mol, XLogP of 6.34, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-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 171917462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).