(2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone

C77H118F8N12O14 — CID 177257660

About (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone

(2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone (PubChem CID 177257660) has the molecular formula C77H118F8N12O14 and a molecular weight of 1587.84 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone
• PubChem CID: 177257660
• Molecular Formula: C77H118F8N12O14
• Molecular Weight: 1587.84 g/mol
• Exact Mass: 1586.88
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-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)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)C3CC=C(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/C77H118F8N12O14/c1-13-46(6)64-72(107)90(8)43-62(100)91(9)55-27-20-45(5)40-96(71(55)106)59(37-47-21-24-50(25-22-47)76(80,81)82)69(104)89(7)42-60(98)86-54(26-23-48-35-52(78)63(53(79)36-48)77(83,84)85)68(103)97-41-51(111-14-2)38-57(97)67(102)88-75(28-17-29-75)74(109)94(12)65(49-18-15-16-19-49)73(108)93(11)58(70(105)95-30-32-110-33-31-95)39-61(99)92(10)56(34-44(3)4)66(101)87-64/h20,44,46-59,63-65H,13-19,21-43H2,1-12H3,(H,86,98)(H,87,101)(H,88,102)/t46-,47?,48?,50?,51+,52?,53?,54-,55?,56-,57-,58-,59-,63?,64-,65-/m0/s1
• InChIKey: VMWIZMDFTXUBOG-SVJFDQBXSA-N
• XLogP: 6.12
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.84
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone (CID 177257660) is (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-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)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)C3CC=C(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 (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The InChIKey is VMWIZMDFTXUBOG-SVJFDQBXSA-N. The full InChI is InChI=1S/C77H118F8N12O14/c1-13-46(6)64-72(107)90(8)43-62(100)91(9)55-27-20-45(5)40-96(71(55)106)59(37-47-21-24-50(25-22-47)76(80,81)82)69(104)89(7)42-60(98)86-54(26-23-48-35-52(78)63(53(79)36-48)77(83,84)85)68(103)97-41-51(111-14-2)38-57(97)67(102)88-75(28-17-29-75)74(109)94(12)65(49-18-15-16-19-49)73(108)93(11)58(70(105)95-30-32-110-33-31-95)39-61(99)92(10)56(34-44(3)4)66(101)87-64/h20,44,46-59,63-65H,13-19,21-43H2,1-12H3,(H,86,98)(H,87,101)(H,88,102)/t46-,47?,48?,50?,51+,52?,53?,54-,55?,56-,57-,58-,59-,63?,64-,65-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

(2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone has a molecular weight of 1587.84 g/mol, XLogP of 6.12, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-4,19,22,26,32,35,39-heptamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-38-ene-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone is sourced from PubChem (CID 177257660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).