(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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

C70H107F10N11O11 — CID 176840416

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 176840416) has the molecular formula C70H107F10N11O11 and a molecular weight of 1468.67 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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: 176840416
• Molecular Formula: C70H107F10N11O11
• Molecular Weight: 1468.67 g/mol
• Exact Mass: 1467.80
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=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/C70H107F10N11O11/c1-13-39(4)56-64(100)86(9)41(6)60(96)90-29-26-49(90)63(99)88(11)51(34-42-20-23-45(24-21-42)69(75,76)77)62(98)84(7)36-53(92)81-48(25-22-43-32-46(71)55(47(72)33-43)70(78,79)80)61(97)91-37-68(73,74)35-52(91)59(95)83-67(27-16-17-28-67)66(102)89(12)57(44-18-14-15-19-44)65(101)85(8)40(5)31-54(93)87(10)50(30-38(2)3)58(94)82-56/h38-52,55-57H,13-37H2,1-12H3,(H,81,92)(H,82,94)(H,83,95)/t39-,40+,41-,42?,43?,45?,46?,47?,48-,49-,50-,51-,52-,55?,56-,57-/m0/s1
• InChIKey: GLPXXDBEMBMVDC-FJABJSQTSA-N
• XLogP: 7.35
• TPSA: 249.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.67
LogP ≤ 5	7.35
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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 176840416) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 GLPXXDBEMBMVDC-FJABJSQTSA-N. The full InChI is InChI=1S/C70H107F10N11O11/c1-13-39(4)56-64(100)86(9)41(6)60(96)90-29-26-49(90)63(99)88(11)51(34-42-20-23-45(24-21-42)69(75,76)77)62(98)84(7)36-53(92)81-48(25-22-43-32-46(71)55(47(72)33-43)70(78,79)80)61(97)91-37-68(73,74)35-52(91)59(95)83-67(27-16-17-28-67)66(102)89(12)57(44-18-14-15-19-44)65(101)85(8)40(5)31-54(93)87(10)50(30-38(2)3)58(94)82-56/h38-52,55-57H,13-37H2,1-12H3,(H,81,92)(H,82,94)(H,83,95)/t39-,40+,41-,42?,43?,45?,46?,47?,48-,49-,50-,51-,52-,55?,56-,57-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 1468.67 g/mol, XLogP of 7.35, 10 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-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38,38-difluoro-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]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 176840416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).