(3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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

C73H104ClF6N11O12 — CID 171917401

About (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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 171917401) has the molecular formula C73H104ClF6N11O12 and a molecular weight of 1477.14 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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: 171917401
• Molecular Formula: C73H104ClF6N11O12
• Molecular Weight: 1477.14 g/mol
• Exact Mass: 1475.75
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(CC)[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N(C)CC(=O)N[C@@H](CCc3ccc(C(F)(F)F)c(Cl)c3)C(=O)N2C1
• InChI: InChI=1S/C73H104ClF6N11O12/c1-14-43(6)60-68(100)86(11)45(8)64(96)90-34-31-54(90)67(99)89(15-2)57(38-47-23-27-49(28-24-47)72(75,76)77)66(98)84(9)41-58(92)81-53(30-26-46-25-29-51(52(74)37-46)73(78,79)80)65(97)91-40-50(103-16-3)39-56(91)63(95)83-71(32-19-20-33-71)70(102)88(13)61(48-21-17-18-22-48)69(101)85(10)44(7)36-59(93)87(12)55(35-42(4)5)62(94)82-60/h23-25,27-29,37,42-45,48,50,53-57,60-61H,14-22,26,30-36,38-41H2,1-13H3,(H,81,92)(H,82,94)(H,83,95)/t43-,44+,45-,50+,53-,54-,55-,56-,57-,60-,61-/m0/s1
• InChIKey: LISMZNMYBMRIFK-VLXMKGHPSA-N
• XLogP: 7.27
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1477.14
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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 171917401) is (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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 CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N3CC[C@H]3C(=O)N(CC)[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N(C)CC(=O)N[C@@H](CCc3ccc(C(F)(F)F)c(Cl)c3)C(=O)N2C1.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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 LISMZNMYBMRIFK-VLXMKGHPSA-N. The full InChI is InChI=1S/C73H104ClF6N11O12/c1-14-43(6)60-68(100)86(11)45(8)64(96)90-34-31-54(90)67(99)89(15-2)57(38-47-23-27-49(28-24-47)72(75,76)77)66(98)84(9)41-58(92)81-53(30-26-46-25-29-51(52(74)37-46)73(78,79)80)65(97)91-40-50(103-16-3)39-56(91)63(95)83-71(32-19-20-33-71)70(102)88(13)61(48-21-17-18-22-48)69(101)85(10)44(7)36-59(93)87(12)55(35-42(4)5)62(94)82-60/h23-25,27-29,37,42-45,48,50,53-57,60-61H,14-22,26,30-36,38-41H2,1-13H3,(H,81,92)(H,82,94)(H,83,95)/t43-,44+,45-,50+,53-,54-,55-,56-,57-,60-,61-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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 1477.14 g/mol, XLogP of 7.27, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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 171917401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).