(2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide

C74H116F8N12O13 — CID 177258558

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide (PubChem CID 177258558) has the molecular formula C74H116F8N12O13 and a molecular weight of 1533.80 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide
• PubChem CID: 177258558
• Molecular Formula: C74H116F8N12O13
• Molecular Weight: 1533.80 g/mol
• Exact Mass: 1532.87
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)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]3C[C@@H](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/C74H116F8N12O13/c1-14-43(5)61-69(104)88(9)41-59(97)90(11)54-33-42(4)29-32-93(68(54)103)56(36-44-23-26-47(27-24-44)73(77,78)79)67(102)87(8)40-57(95)83-51(28-25-45-34-49(75)60(50(76)35-45)74(80,81)82)65(100)94-39-48(107-16-3)37-53(94)64(99)85-72(30-19-20-31-72)71(106)92(13)62(46-21-17-18-22-46)70(105)91(12)55(66(101)86(6)7)38-58(96)89(10)52(15-2)63(98)84-61/h42-56,60-62H,14-41H2,1-13H3,(H,83,95)(H,84,98)(H,85,99)/t42-,43-,44?,45?,47?,48+,49?,50?,51-,52-,53-,54-,55-,56-,60?,61-,62-/m0/s1
• InChIKey: XGDNRTGGMQJAPZ-WPNMFABXSA-N
• XLogP: 6.18
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.80
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide (CID 177258558) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide 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(=O)N(C)C)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]3C[C@@H](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,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

The InChIKey is XGDNRTGGMQJAPZ-WPNMFABXSA-N. The full InChI is InChI=1S/C74H116F8N12O13/c1-14-43(5)61-69(104)88(9)41-59(97)90(11)54-33-42(4)29-32-93(68(54)103)56(36-44-23-26-47(27-24-44)73(77,78)79)67(102)87(8)40-57(95)83-51(28-25-45-34-49(75)60(50(76)35-45)74(80,81)82)65(100)94-39-48(107-16-3)37-53(94)64(99)85-72(30-19-20-31-72)71(106)92(13)62(46-21-17-18-22-46)70(105)91(12)55(66(101)86(6)7)38-58(96)89(10)52(15-2)63(98)84-61/h42-56,60-62H,14-41H2,1-13H3,(H,83,95)(H,84,98)(H,85,99)/t42-,43-,44?,45?,47?,48+,49?,50?,51-,52-,53-,54-,55-,56-,60?,61-,62-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide has a molecular weight of 1533.80 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-27-ethyl-N,N,4,19,22,26,32,35,38-nonamethyl-3,6,9,15,18,21,25,28,31,34,41-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracontane-17,1'-cyclopentane]-23-carboxamide is sourced from PubChem (CID 177258558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).