(3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C64H90Cl2F3N11O11 — CID 171917216

About (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 171917216) has the molecular formula C64H90Cl2F3N11O11 and a molecular weight of 1317.39 g/mol. Its IUPAC name is (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 171917216
• Molecular Formula: C64H90Cl2F3N11O11
• Molecular Weight: 1317.39 g/mol
• Exact Mass: 1315.62
• IUPAC Name: (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2Cl)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C64H90Cl2F3N11O11/c1-12-37(2)53-61(90)75(7)35-51(82)74(6)36-52(83)78(10)49(34-43-22-15-16-23-45(43)65)60(89)77(9)40(5)55(84)71-47(28-26-41-25-27-44(46(66)33-41)64(67,68)69)59(88)80-31-19-24-48(80)57(86)73-63(29-17-18-30-63)62(91)79(11)54(42-20-13-14-21-42)58(87)70-38(3)32-50(81)76(8)39(4)56(85)72-53/h15-16,22-23,25,27,33,37-40,42,47-49,53-54H,12-14,17-21,24,26,28-32,34-36H2,1-11H3,(H,70,87)(H,71,84)(H,72,85)(H,73,86)/t37-,38+,39-,40+,47-,48?,49-,53-,54-/m0/s1
• InChIKey: ZGQDGXUQXHFVDQ-DYHVCJGLSA-N
• XLogP: 4.99
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1317.39
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 171917216) is (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2Cl)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is ZGQDGXUQXHFVDQ-DYHVCJGLSA-N. The full InChI is InChI=1S/C64H90Cl2F3N11O11/c1-12-37(2)53-61(90)75(7)35-51(82)74(6)36-52(83)78(10)49(34-43-22-15-16-23-45(43)65)60(89)77(9)40(5)55(84)71-47(28-26-41-25-27-44(46(66)33-41)64(67,68)69)59(88)80-31-19-24-48(80)57(86)73-63(29-17-18-30-63)62(91)79(11)54(42-20-13-14-21-42)58(87)70-38(3)32-50(81)76(8)39(4)56(85)72-53/h15-16,22-23,25,27,33,37-40,42,47-49,53-54H,12-14,17-21,24,26,28-32,34-36H2,1-11H3,(H,70,87)(H,71,84)(H,72,85)(H,73,86)/t37-,38+,39-,40+,47-,48?,49-,53-,54-/m0/s1.

What are the key properties of (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1317.39 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-6,7,10,13,16,21,22,25,29-nonamethylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 171917216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).