(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C70H96ClF8N11O11 — CID 171916935

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 171916935) has the molecular formula C70H96ClF8N11O11 and a molecular weight of 1455.04 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 171916935
• Molecular Formula: C70H96ClF8N11O11
• Molecular Weight: 1455.04 g/mol
• Exact Mass: 1453.69
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-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](C2CCCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=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(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C70H96ClF8N11O11/c1-12-40(5)56-60(95)80-42(7)61(96)89-31-28-50(89)64(99)88(13-2)52(35-44-20-24-46(25-21-44)69(74,75)76)63(98)84(8)37-54(91)81-49(27-23-43-22-26-47(48(71)34-43)70(77,78)79)62(97)90-38-68(72,73)36-53(90)59(94)83-67(29-17-30-67)66(101)87(11)57(45-18-15-14-16-19-45)65(100)85(9)41(6)33-55(92)86(10)51(32-39(3)4)58(93)82-56/h20-22,24-26,34,39-42,45,49-53,56-57H,12-19,23,27-33,35-38H2,1-11H3,(H,80,95)(H,81,91)(H,82,93)(H,83,94)/t40-,41+,42-,49-,50-,51-,52-,53-,56-,57-/m0/s1
• InChIKey: KCTDSWZNLXBBCM-GWYUEDDZSA-N
• XLogP: 7.16
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.04
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 171916935) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-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](C2CCCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=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(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is KCTDSWZNLXBBCM-GWYUEDDZSA-N. The full InChI is InChI=1S/C70H96ClF8N11O11/c1-12-40(5)56-60(95)80-42(7)61(96)89-31-28-50(89)64(99)88(13-2)52(35-44-20-24-46(25-21-44)69(74,75)76)63(98)84(8)37-54(91)81-49(27-23-43-22-26-47(48(71)34-43)70(77,78)79)62(97)90-38-68(72,73)36-53(90)59(94)83-67(29-17-30-67)66(101)87(11)57(45-18-15-14-16-19-45)65(100)85(9)41(6)33-55(92)86(10)51(32-39(3)4)58(93)82-56/h20-22,24-26,34,39-42,45,49-53,56-57H,12-19,23,27-33,35-38H2,1-11H3,(H,80,95)(H,81,91)(H,82,93)(H,83,94)/t40-,41+,42-,49-,50-,51-,52-,53-,56-,57-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1455.04 g/mol, XLogP of 7.16, 11 rotatable bonds, 4 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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclohexyl-10-ethyl-38,38-difluoro-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 171916935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).