(1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone

C76H116F8N12O14 — CID 177257847

About (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone

(1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone (PubChem CID 177257847) has the molecular formula C76H116F8N12O14 and a molecular weight of 1573.82 g/mol. Its IUPAC name is (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone.

Molecular Properties

• Compound Name: (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone
• PubChem CID: 177257847
• Molecular Formula: C76H116F8N12O14
• Molecular Weight: 1573.82 g/mol
• Exact Mass: 1572.86
• IUPAC Name: (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N3CCOCC3)CC(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CC[C@H]3C(=O)N(C)[C@H]3CC[C@@H](C)CN(C3=O)[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/C76H116F8N12O14/c1-11-44(5)62-71(106)94-30-27-55(94)68(103)90(8)54-26-19-43(4)40-95(70(54)105)58(37-45-20-23-48(24-21-45)75(79,80)81)67(102)88(6)42-59(97)85-52(25-22-46-35-50(77)61(51(78)36-46)76(82,83)84)66(101)96-41-49(110-13-3)38-56(96)65(100)87-74(28-16-29-74)73(108)92(10)63(47-17-14-15-18-47)72(107)91(9)57(69(104)93-31-33-109-34-32-93)39-60(98)89(7)53(12-2)64(99)86-62/h43-58,61-63H,11-42H2,1-10H3,(H,85,97)(H,86,99)(H,87,100)/t43-,44+,45?,46?,48?,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,61?,62+,63+/m1/s1
• InChIKey: QHNVUGIJTFMCKJ-MLBFIOHISA-N
• XLogP: 5.71
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.82
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?

The IUPAC name of (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone (CID 177257847) is (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone.

What is the SMILES notation for (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?

The canonical SMILES for (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone is CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N3CCOCC3)CC(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CC[C@H]3C(=O)N(C)[C@H]3CC[C@@H](C)CN(C3=O)[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 (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?

The InChIKey is QHNVUGIJTFMCKJ-MLBFIOHISA-N. The full InChI is InChI=1S/C76H116F8N12O14/c1-11-44(5)62-71(106)94-30-27-55(94)68(103)90(8)54-26-19-43(4)40-95(70(54)105)58(37-45-20-23-48(24-21-45)75(79,80)81)67(102)88(6)42-59(97)85-52(25-22-46-35-50(77)61(51(78)36-46)76(82,83)84)66(101)96-41-49(110-13-3)38-56(96)65(100)87-74(28-16-29-74)73(108)92(10)63(47-17-14-15-18-47)72(107)91(9)57(69(104)93-31-33-109-34-32-93)39-60(98)89(7)53(12-2)64(99)86-62/h43-58,61-63H,11-42H2,1-10H3,(H,85,97)(H,86,99)(H,87,100)/t43-,44+,45?,46?,48?,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,61?,62+,63+/m1/s1.

What are the key properties of (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?

(1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone has a molecular weight of 1573.82 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone is sourced from PubChem (CID 177257847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).