(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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

C70H101ClF3N11O11 — CID 171917210

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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 171917210) has the molecular formula C70H101ClF3N11O11 and a molecular weight of 1365.09 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-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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: 171917210
• Molecular Formula: C70H101ClF3N11O11
• Molecular Weight: 1365.09 g/mol
• Exact Mass: 1363.73
• 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-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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(CC)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)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)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C70H101ClF3N11O11/c1-13-43(6)58-67(95)80(10)45(8)63(91)85-35-31-53(85)66(94)81(11)55(39-47-25-23-42(5)24-26-47)65(93)79(9)40-56(86)76-51(30-28-46-27-29-49(50(71)38-46)70(72,73)74)64(92)84-34-19-22-52(84)61(89)78-69(32-17-18-33-69)68(96)82(12)59(48-20-15-16-21-48)62(90)75-44(7)37-57(87)83(14-2)54(36-41(3)4)60(88)77-58/h23-27,29,38,41,43-45,48,51-55,58-59H,13-22,28,30-37,39-40H2,1-12H3,(H,75,90)(H,76,86)(H,77,88)(H,78,89)/t43-,44+,45-,51-,52-,53-,54-,55-,58-,59-/m0/s1
• InChIKey: SDGYZTWOWALNEC-SYUXSXRLSA-N
• XLogP: 6.20
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1365.09
LogP ≤ 5	6.20
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-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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 171917210) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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(CC)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)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)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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 SDGYZTWOWALNEC-SYUXSXRLSA-N. The full InChI is InChI=1S/C70H101ClF3N11O11/c1-13-43(6)58-67(95)80(10)45(8)63(91)85-35-31-53(85)66(94)81(11)55(39-47-25-23-42(5)24-26-47)65(93)79(9)40-56(86)76-51(30-28-46-27-29-49(50(71)38-46)70(72,73)74)64(92)84-34-19-22-52(84)61(89)78-69(32-17-18-33-69)68(96)82(12)59(48-20-15-16-21-48)62(90)75-44(7)37-57(87)83(14-2)54(36-41(3)4)60(88)77-58/h23-27,29,38,41,43-45,48,51-55,58-59H,13-22,28,30-37,39-40H2,1-12H3,(H,75,90)(H,76,86)(H,77,88)(H,78,89)/t43-,44+,45-,51-,52-,53-,54-,55-,58-,59-/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-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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 1365.09 g/mol, XLogP of 6.20, 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-cyclopentyl-24-ethyl-7,10,17,18,27,31-hexamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)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 171917210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).