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

C66H90ClF6N11O11 — CID 163594753

About (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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 163594753) has the molecular formula C66H90ClF6N11O11 and a molecular weight of 1362.95 g/mol. Its IUPAC name is (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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: 163594753
• Molecular Formula: C66H90ClF6N11O11
• Molecular Weight: 1362.95 g/mol
• Exact Mass: 1361.64
• IUPAC Name: (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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](C)N(C)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(F)(F)F)cc2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C66H90ClF6N11O11/c1-11-37(2)53-62(94)80(8)40(5)58(90)84-32-28-49(84)61(93)81(9)50(35-42-20-24-44(25-21-42)65(68,69)70)60(92)78(6)36-51(85)75-47(27-23-41-22-26-45(46(67)34-41)66(71,72)73)59(91)83-31-16-19-48(83)56(88)77-64(29-14-15-30-64)63(95)82(10)54(43-17-12-13-18-43)57(89)74-38(3)33-52(86)79(7)39(4)55(87)76-53/h20-22,24-26,34,37-40,43,47-50,53-54H,11-19,23,27-33,35-36H2,1-10H3,(H,74,89)(H,75,85)(H,76,87)(H,77,88)/t37-,38+,39-,40-,47-,48-,49?,50-,53-,54-/m0/s1
• InChIKey: GSMCJXBPSCWOHN-JMHAXHBGSA-N
• XLogP: 5.49
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.95
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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 163594753) is (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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](C)N(C)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(F)(F)F)cc2)N(C)C(=O)C2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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 GSMCJXBPSCWOHN-JMHAXHBGSA-N. The full InChI is InChI=1S/C66H90ClF6N11O11/c1-11-37(2)53-62(94)80(8)40(5)58(90)84-32-28-49(84)61(93)81(9)50(35-42-20-24-44(25-21-42)65(68,69)70)60(92)78(6)36-51(85)75-47(27-23-41-22-26-45(46(67)34-41)66(71,72)73)59(91)83-31-16-19-48(83)56(88)77-64(29-14-15-30-64)63(95)82(10)54(43-17-12-13-18-43)57(89)74-38(3)33-52(86)79(7)39(4)55(87)76-53/h20-22,24-26,34,37-40,43,47-50,53-54H,11-19,23,27-33,35-36H2,1-10H3,(H,74,89)(H,75,85)(H,76,87)(H,77,88)/t37-,38+,39-,40-,47-,48-,49?,50-,53-,54-/m0/s1.

What are the key properties of (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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 1362.95 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-7,10,17,18,23,24,27,31-octamethyl-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 163594753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).