(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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone

C75H113F11N12O13 — CID 177259466

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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone (PubChem CID 177259466) has the molecular formula C75H113F11N12O13 and a molecular weight of 1599.78 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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone
• PubChem CID: 177259466
• Molecular Formula: C75H113F11N12O13
• Molecular Weight: 1599.78 g/mol
• Exact Mass: 1598.84
• 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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]2C[C@@H](C(F)(F)F)CN2C(=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/C75H113F11N12O13/c1-11-43(4)61-69(108)91(6)41-59(101)92(7)52-19-14-15-28-97(68(52)107)56(36-44-20-23-47(24-21-44)73(78,79)80)66(105)90(5)40-57(99)87-51(25-22-45-34-49(76)60(50(77)35-45)75(84,85)86)65(104)98-39-48(74(81,82)83)37-54(98)64(103)89-72(26-16-27-72)71(110)95(10)62(46-17-12-13-18-46)70(109)94(9)55(67(106)96-29-31-111-32-30-96)38-58(100)93(8)53(33-42(2)3)63(102)88-61/h42-56,60-62H,11-41H2,1-10H3,(H,87,99)(H,88,102)(H,89,103)/t43-,44?,45?,47?,48+,49?,50?,51-,52-,53-,54-,55-,56-,60?,61-,62-/m0/s1
• InChIKey: SXEHJTCBBOENNG-YWTKINJBSA-N
• XLogP: 6.73
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1599.78
LogP ≤ 5	6.73
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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone (CID 177259466) 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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]2C[C@@H](C(F)(F)F)CN2C(=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,8S,12R,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone?

The InChIKey is SXEHJTCBBOENNG-YWTKINJBSA-N. The full InChI is InChI=1S/C75H113F11N12O13/c1-11-43(4)61-69(108)91(6)41-59(101)92(7)52-19-14-15-28-97(68(52)107)56(36-44-20-23-47(24-21-44)73(78,79)80)66(105)90(5)40-57(99)87-51(25-22-45-34-49(76)60(50(77)35-45)75(84,85)86)65(104)98-39-48(74(81,82)83)37-54(98)64(103)89-72(26-16-27-72)71(110)95(10)62(46-17-12-13-18-46)70(109)94(9)55(67(106)96-29-31-111-32-30-96)38-58(100)93(8)53(33-42(2)3)63(102)88-61/h42-56,60-62H,11-41H2,1-10H3,(H,87,99)(H,88,102)(H,89,103)/t43-,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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-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]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone has a molecular weight of 1599.78 g/mol, XLogP of 6.73, 11 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)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,19,22,26,32,35-hexamethyl-27-(2-methylpropyl)-23-(morpholine-4-carbonyl)-12-(trifluoromethyl)-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'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,41-undecone is sourced from PubChem (CID 177259466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).