(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C73H115F8N11O12 — CID 176839669

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-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]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 176839669) has the molecular formula C73H115F8N11O12 and a molecular weight of 1490.77 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-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]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 176839669
• Molecular Formula: C73H115F8N11O12
• Molecular Weight: 1490.77 g/mol
• Exact Mass: 1489.86
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CCOC1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCCC3)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](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1
• InChI: InChI=1S/C73H115F8N11O12/c1-14-42(6)60-68(101)87(11)44(8)64(97)91-32-29-53(91)67(100)90(15-2)56(37-45-23-26-48(27-24-45)72(76,77)78)66(99)85(9)40-57(93)82-52(28-25-46-35-50(74)59(51(75)36-46)73(79,80)81)65(98)92-39-49(104-16-3)38-55(92)63(96)84-71(30-20-31-71)70(103)89(13)61(47-21-18-17-19-22-47)69(102)86(10)43(7)34-58(94)88(12)54(33-41(4)5)62(95)83-60/h41-56,59-61H,14-40H2,1-13H3,(H,82,93)(H,83,95)(H,84,96)/t42-,43+,44-,45?,46?,48?,49?,50?,51?,52-,53-,54-,55-,56-,59?,60-,61-/m0/s1
• InChIKey: DWCAAPDGAHACNQ-BZFAOMKBSA-N
• XLogP: 7.51
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.77
LogP ≤ 5	7.51
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)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-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]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 176839669) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-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]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-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]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CCOC1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCCC3)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](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is DWCAAPDGAHACNQ-BZFAOMKBSA-N. The full InChI is InChI=1S/C73H115F8N11O12/c1-14-42(6)60-68(101)87(11)44(8)64(97)91-32-29-53(91)67(100)90(15-2)56(37-45-23-26-48(27-24-45)72(76,77)78)66(99)85(9)40-57(93)82-52(28-25-46-35-50(74)59(51(75)36-46)73(79,80)81)65(98)92-39-49(104-16-3)38-55(92)63(96)84-71(30-20-31-71)70(103)89(13)61(47-21-18-17-19-22-47)69(102)86(10)43(7)34-58(94)88(12)54(33-41(4)5)62(95)83-60/h41-56,59-61H,14-40H2,1-13H3,(H,82,93)(H,83,95)(H,84,96)/t42-,43+,44-,45?,46?,48?,49?,50?,51?,52-,53-,54-,55-,56-,59?,60-,61-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-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]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1490.77 g/mol, XLogP of 7.51, 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)-20-[(2S)-butan-2-yl]-30-cyclohexyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-38-ethoxy-10-ethyl-7,17,18,24,27,28,31-heptamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 176839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).