(2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone

C76H107ClF6N12O13 — CID 171576167

About (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone

(2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone (PubChem CID 171576167) has the molecular formula C76H107ClF6N12O13 and a molecular weight of 1546.20 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

Molecular Properties

• Compound Name: (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• PubChem CID: 171576167
• Molecular Formula: C76H107ClF6N12O13
• Molecular Weight: 1546.20 g/mol
• Exact Mass: 1544.77
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone
• SMILES: CCC(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(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C76H107ClF6N12O13/c1-11-47(4)63-71(105)88(6)45-62(98)89(7)56-22-13-12-18-34-95(70(56)104)59(42-49-24-28-51(29-25-49)75(78,79)80)68(102)87(5)44-60(96)84-54(31-27-48-26-30-52(53(77)41-48)76(81,82)83)67(101)94-35-19-23-55(94)66(100)86-74(32-16-17-33-74)73(107)92(10)64(50-20-14-15-21-50)72(106)91(9)58(69(103)93-36-38-108-39-37-93)43-61(97)90(8)57(40-46(2)3)65(99)85-63/h24-26,28-30,41,46-47,50,54-59,63-64H,11-23,27,31-40,42-45H2,1-10H3,(H,84,96)(H,85,99)(H,86,100)/t47?,54-,55-,56-,57-,58-,59-,63+,64-/m0/s1
• InChIKey: JMMVYIHRDCTOFT-MJAYCXGUSA-N
• XLogP: 6.48
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.20
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The IUPAC name of (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone (CID 171576167) is (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone.

What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The canonical SMILES for (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone is CCC(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(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

The InChIKey is JMMVYIHRDCTOFT-MJAYCXGUSA-N. The full InChI is InChI=1S/C76H107ClF6N12O13/c1-11-47(4)63-71(105)88(6)45-62(98)89(7)56-22-13-12-18-34-95(70(56)104)59(42-49-24-28-51(29-25-49)75(78,79)80)68(102)87(5)44-60(96)84-54(31-27-48-26-30-52(53(77)41-48)76(81,82)83)67(101)94-35-19-23-55(94)66(100)86-74(32-16-17-33-74)73(107)92(10)64(50-20-14-15-21-50)72(106)91(9)58(69(103)93-36-38-108-39-37-93)43-61(97)90(8)57(40-46(2)3)65(99)85-63/h24-26,28-30,41,46-47,50,54-59,63-64H,11-23,27,31-40,42-45H2,1-10H3,(H,84,96)(H,85,99)(H,86,100)/t47?,54-,55-,56-,57-,58-,59-,63+,64-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone?

(2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone has a molecular weight of 1546.20 g/mol, XLogP of 6.48, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,14S,20S,23S,27S,30R,36S)-30-butan-2-yl-8-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-20-cyclopentyl-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[34.5.1.010,14]dotetracontane-17,1'-cyclopentane]-3,6,9,15,18,21,25,28,31,34,42-undecone is sourced from PubChem (CID 171576167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).