(2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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

C75H114F8N12O14 — CID 177259193

About (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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 177259193) has the molecular formula C75H114F8N12O14 and a molecular weight of 1559.79 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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: 177259193
• Molecular Formula: C75H114F8N12O14
• Molecular Weight: 1559.79 g/mol
• Exact Mass: 1558.84
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CC(C)=CCN(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/C75H114F8N12O14/c1-12-44(5)62-70(105)88(7)42-60(98)90(9)55-34-43(4)26-29-94(69(55)104)57(37-45-20-23-48(24-21-45)74(78,79)80)67(102)87(6)41-58(96)84-52(25-22-46-35-50(76)61(51(77)36-46)75(81,82)83)66(101)95-40-49(109-14-3)38-54(95)65(100)86-73(27-17-28-73)72(107)92(11)63(47-18-15-16-19-47)71(106)91(10)56(68(103)93-30-32-108-33-31-93)39-59(97)89(8)53(13-2)64(99)85-62/h26,44-57,61-63H,12-25,27-42H2,1-11H3,(H,84,96)(H,85,99)(H,86,100)/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1
• InChIKey: WXTHFGYVEQGRCB-GKBZECDWSA-N
• XLogP: 5.49
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.79
LogP ≤ 5	5.49
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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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 177259193) is (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CC(C)=CCN(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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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 WXTHFGYVEQGRCB-GKBZECDWSA-N. The full InChI is InChI=1S/C75H114F8N12O14/c1-12-44(5)62-70(105)88(7)42-60(98)90(9)55-34-43(4)26-29-94(69(55)104)57(37-45-20-23-48(24-21-45)74(78,79)80)67(102)87(6)41-58(96)84-52(25-22-46-35-50(76)61(51(77)36-46)75(81,82)83)66(101)95-40-49(109-14-3)38-54(95)65(100)86-73(27-17-28-73)72(107)92(11)63(47-18-15-16-19-47)71(106)91(10)56(68(103)93-30-32-108-33-31-93)39-59(97)89(8)53(13-2)64(99)85-62/h26,44-57,61-63H,12-25,27-42H2,1-11H3,(H,84,96)(H,85,99)(H,86,100)/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,57-,61?,62-,63-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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 1559.79 g/mol, XLogP of 5.49, 12 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,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-4,19,22,26,32,35,38-heptamethyl-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 177259193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).