(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C70H111F8N11O12 — CID 176838908

IUPAC(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
SMILESCCO[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)CC(=O)N(C)CC(=O)N(C)[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
InChIInChI=1S/C70H111F8N11O12/c1-14-41(5)59-65(98)84(9)38-56(92)82(7)39-57(93)87(12)53(34-43-22-25-46(26-23-43)69(73,74)75)64(97)83(8)37-54(90)79-50(27-24-44-32-48(71)58(49(72)33-44)70(76,77)78)63(96)89-36-47(101-15-2)35-52(89)62(95)81-68(28-18-19-29-68)67(100)88(13)60(45-20-16-17-21-45)66(99)85(10)42(6)31-55(91)86(11)51(30-40(3)4)61(94)80-59/h40-53,58-60H,14-39H2,1-13H3,(H,79,90)(H,80,94)(H,81,95)/t41-,42+,43?,44?,46?,47+,48?,49?,50-,51-,52-,53-,58?,59-,60-/m0/s1
InChIKeyJXBYJVXZSOLEDS-VVCMPEEXSA-N
MW1450.71 g/mol
LogP6.58
Rot. Bonds12

About (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176838908) has the molecular formula C70H111F8N11O12 and a molecular weight of 1450.71 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

Compound Name(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
PubChem CID176838908
Molecular FormulaC70H111F8N11O12
Molecular Weight1450.71 g/mol
Exact Mass1449.83
IUPAC Name(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
SMILESCCO[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)CC(=O)N(C)CC(=O)N(C)[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
InChIInChI=1S/C70H111F8N11O12/c1-14-41(5)59-65(98)84(9)38-56(92)82(7)39-57(93)87(12)53(34-43-22-25-46(26-23-43)69(73,74)75)64(97)83(8)37-54(90)79-50(27-24-44-32-48(71)58(49(72)33-44)70(76,77)78)63(96)89-36-47(101-15-2)35-52(89)62(95)81-68(28-18-19-29-68)67(100)88(13)60(45-20-16-17-21-45)66(99)85(10)42(6)31-55(91)86(11)51(30-40(3)4)61(94)80-59/h40-53,58-60H,14-39H2,1-13H3,(H,79,90)(H,80,94)(H,81,95)/t41-,42+,43?,44?,46?,47+,48?,49?,50-,51-,52-,53-,58?,59-,60-/m0/s1
InChIKeyJXBYJVXZSOLEDS-VVCMPEEXSA-N
XLogP6.58
TPSA259.01 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001450.71
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
The IUPAC name of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176838908) is (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.
What is the SMILES notation for (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
The canonical SMILES for (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-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)CC(=O)N(C)CC(=O)N(C)[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,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
The InChIKey is JXBYJVXZSOLEDS-VVCMPEEXSA-N. The full InChI is InChI=1S/C70H111F8N11O12/c1-14-41(5)59-65(98)84(9)38-56(92)82(7)39-57(93)87(12)53(34-43-22-25-46(26-23-43)69(73,74)75)64(97)83(8)37-54(90)79-50(27-24-44-32-48(71)58(49(72)33-44)70(76,77)78)63(96)89-36-47(101-15-2)35-52(89)62(95)81-68(28-18-19-29-68)67(100)88(13)60(45-20-16-17-21-45)66(99)85(10)42(6)31-55(91)86(11)51(30-40(3)4)61(94)80-59/h40-53,58-60H,14-39H2,1-13H3,(H,79,90)(H,80,94)(H,81,95)/t41-,42+,43?,44?,46?,47+,48?,49?,50-,51-,52-,53-,58?,59-,60-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
(3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1450.71 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,18S,21S,25R,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-ethoxy-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176838908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).