(2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone

C74H102F8N12O14 — CID 176832341

About (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone

(2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone (PubChem CID 176832341) has the molecular formula C74H102F8N12O14 and a molecular weight of 1535.68 g/mol. Its IUPAC name is (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone.

Molecular Properties

• Compound Name: (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone
• PubChem CID: 176832341
• Molecular Formula: C74H102F8N12O14
• Molecular Weight: 1535.68 g/mol
• Exact Mass: 1534.75
• IUPAC Name: (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2[C@H](O)CCN2C(=O)[C@@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N2CCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H102F8N12O14/c1-11-43(4)60-69(105)87(6)41-58(98)88(7)51-19-14-15-29-93(68(51)104)54(38-44-20-23-47(24-21-44)73(77,78)79)66(102)86(5)40-56(96)83-50(25-22-45-36-48(75)59(49(76)37-45)74(80,81)82)65(101)94-30-26-55(95)62(94)64(100)85-72(27-16-28-72)71(107)91(10)61(46-17-12-13-18-46)70(106)90(9)53(67(103)92-31-33-108-34-32-92)39-57(97)89(8)52(35-42(2)3)63(99)84-60/h20-21,23-24,36-37,42-43,46,50-55,60-62,95H,11-19,22,25-35,38-41H2,1-10H3,(H,83,96)(H,84,99)(H,85,100)/t43-,50+,51-,52-,53-,54-,55+,60-,61-,62-/m0/s1
• InChIKey: IZQXBTYLWGFJJU-HEBKPMFTSA-N
• XLogP: 4.30
• TPSA: 299.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1535.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The IUPAC name of (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone (CID 176832341) is (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone.

What is the SMILES notation for (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The canonical SMILES for (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2[C@H](O)CCN2C(=O)[C@@H](CCc2cc(F)c(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N2CCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The InChIKey is IZQXBTYLWGFJJU-HEBKPMFTSA-N. The full InChI is InChI=1S/C74H102F8N12O14/c1-11-43(4)60-69(105)87(6)41-58(98)88(7)51-19-14-15-29-93(68(51)104)54(38-44-20-23-47(24-21-44)73(77,78)79)66(102)86(5)40-56(96)83-50(25-22-45-36-48(75)59(49(76)37-45)74(80,81)82)65(101)94-30-26-55(95)62(94)64(100)85-72(27-16-28-72)71(107)91(10)61(46-17-12-13-18-46)70(106)90(9)53(67(103)92-31-33-108-34-32-92)39-57(97)89(8)52(35-42(2)3)63(99)84-60/h20-21,23-24,36-37,42-43,46,50-55,60-62,95H,11-19,22,25-35,38-41H2,1-10H3,(H,83,96)(H,84,99)(H,85,100)/t43-,50+,51-,52-,53-,54-,55+,60-,61-,62-/m0/s1.

What are the key properties of (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

(2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone has a molecular weight of 1535.68 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8R,13R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-13-hydroxy-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone is sourced from PubChem (CID 176832341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).