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

C71H100ClF6N11O12 — CID 163962258

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

(3S,9S,12S,17S,20S,23S,27R,30S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 163962258) has the molecular formula C71H100ClF6N11O12 and a molecular weight of 1449.09 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 163962258
• Molecular Formula: C71H100ClF6N11O12
• Molecular Weight: 1449.09 g/mol
• Exact Mass: 1447.71
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CCO[C@@H]1CC2C(=O)NC3(CCC3)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(C)[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/C71H100ClF6N11O12/c1-14-41(5)58-66(98)84(10)43(7)62(94)88-32-29-52(88)65(97)86(12)55(36-45-21-25-47(26-22-45)70(73,74)75)64(96)82(8)39-56(90)79-51(28-24-44-23-27-49(50(72)35-44)71(76,77)78)63(95)89-38-48(101-15-2)37-54(89)61(93)81-69(30-18-31-69)68(100)87(13)59(46-19-16-17-20-46)67(99)83(9)42(6)34-57(91)85(11)53(33-40(3)4)60(92)80-58/h21-23,25-27,35,40-43,46,48,51-55,58-59H,14-20,24,28-34,36-39H2,1-13H3,(H,79,90)(H,80,92)(H,81,93)/t41-,42+,43-,48+,51-,52-,53-,54?,55-,58-,59-/m0/s1
• InChIKey: SINVSMBOIUAOAJ-OVRDRXEUSA-N
• XLogP: 6.49
• TPSA: 259.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.09
LogP ≤ 5	6.49
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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 163962258) is (3S,9S,12S,17S,20S,23S,27R,30S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CCO[C@@H]1CC2C(=O)NC3(CCC3)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(C)[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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is SINVSMBOIUAOAJ-OVRDRXEUSA-N. The full InChI is InChI=1S/C71H100ClF6N11O12/c1-14-41(5)58-66(98)84(10)43(7)62(94)88-32-29-52(88)65(97)86(12)55(36-45-21-25-47(26-22-45)70(73,74)75)64(96)82(8)39-56(90)79-51(28-24-44-23-27-49(50(72)35-44)71(76,77)78)63(95)89-38-48(101-15-2)37-54(89)61(93)81-69(30-18-31-69)68(100)87(13)59(46-19-16-17-20-46)67(99)83(9)42(6)34-57(91)85(11)53(33-40(3)4)60(92)80-58/h21-23,25-27,35,40-43,46,48,51-55,58-59H,14-20,24,28-34,36-39H2,1-13H3,(H,79,90)(H,80,92)(H,81,93)/t41-,42+,43-,48+,51-,52-,53-,54?,55-,58-,59-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27R,30S,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1449.09 g/mol, XLogP of 6.49, 12 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,38R)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-30-cyclopentyl-38-ethoxy-7,10,17,18,24,27,28,31-octamethyl-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'-cyclobutane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 163962258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).