(2S,8S,14S,20S,23S,27S,30R,36S)-2-benzyl-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)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

C75H108ClF3N12O13 — CID 171576176

About (2S,8S,14S,20S,23S,27S,30R,36S)-2-benzyl-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)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)-2-benzyl-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)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 171576176) has the molecular formula C75H108ClF3N12O13 and a molecular weight of 1478.21 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30R,36S)-2-benzyl-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)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)-2-benzyl-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)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: 171576176
• Molecular Formula: C75H108ClF3N12O13
• Molecular Weight: 1478.21 g/mol
• Exact Mass: 1476.78
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30R,36S)-2-benzyl-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)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](Cc2ccccc2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C75H108ClF3N12O13/c1-11-48(4)63-71(101)84(6)46-62(94)85(7)56-27-16-13-21-35-91(70(56)100)59(43-49-23-14-12-15-24-49)68(98)83(5)45-60(92)80-54(32-30-50-29-31-52(53(76)42-50)75(77,78)79)67(97)90-36-22-28-55(90)66(96)82-74(33-19-20-34-74)73(103)88(10)64(51-25-17-18-26-51)72(102)87(9)58(69(99)89-37-39-104-40-38-89)44-61(93)86(8)57(41-47(2)3)65(95)81-63/h12,14-15,23-24,29,31,42,47-48,51,54-59,63-64H,11,13,16-22,25-28,30,32-41,43-46H2,1-10H3,(H,80,92)(H,81,95)(H,82,96)/t48?,54-,55-,56-,57-,58-,59-,63+,64-/m0/s1
• InChIKey: DQWBRNIXCWMLQX-NYUVLVEYSA-N
• XLogP: 5.46
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.21
LogP ≤ 5	5.46
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)-2-benzyl-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)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)-2-benzyl-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)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 171576176) is (2S,8S,14S,20S,23S,27S,30R,36S)-2-benzyl-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)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)-2-benzyl-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)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)-2-benzyl-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)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](Cc2ccccc2)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)-2-benzyl-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)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 DQWBRNIXCWMLQX-NYUVLVEYSA-N. The full InChI is InChI=1S/C75H108ClF3N12O13/c1-11-48(4)63-71(101)84(6)46-62(94)85(7)56-27-16-13-21-35-91(70(56)100)59(43-49-23-14-12-15-24-49)68(98)83(5)45-60(92)80-54(32-30-50-29-31-52(53(76)42-50)75(77,78)79)67(97)90-36-22-28-55(90)66(96)82-74(33-19-20-34-74)73(103)88(10)64(51-25-17-18-26-51)72(102)87(9)58(69(99)89-37-39-104-40-38-89)44-61(93)86(8)57(41-47(2)3)65(95)81-63/h12,14-15,23-24,29,31,42,47-48,51,54-59,63-64H,11,13,16-22,25-28,30,32-41,43-46H2,1-10H3,(H,80,92)(H,81,95)(H,82,96)/t48?,54-,55-,56-,57-,58-,59-,63+,64-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30R,36S)-2-benzyl-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)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)-2-benzyl-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)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 1478.21 g/mol, XLogP of 5.46, 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)-2-benzyl-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)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 171576176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).