(3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone

C67H103ClF3N11O13 — CID 171917009

About (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone

(3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone (PubChem CID 171917009) has the molecular formula C67H103ClF3N11O13 and a molecular weight of 1363.07 g/mol. Its IUPAC name is (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone
• PubChem CID: 171917009
• Molecular Formula: C67H103ClF3N11O13
• Molecular Weight: 1363.07 g/mol
• Exact Mass: 1361.74
• IUPAC Name: (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CCN(C)C(=O)[C@H](COCC(C)(C)O)N(C)C(=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)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H103ClF3N11O13/c1-12-42(2)56-62(91)78(8)38-54(85)76(6)39-55(86)79(9)50(36-43-21-14-13-15-22-43)60(89)77(7)37-53(84)72-48(29-27-44-26-28-46(47(68)35-44)67(69,70)71)59(88)82-33-20-25-49(82)58(87)74-66(31-18-19-32-66)64(93)81(11)57(45-23-16-17-24-45)63(92)80(10)51(40-95-41-65(3,4)94)61(90)75(5)34-30-52(83)73-56/h26,28,35,42-43,45,48-51,56-57,94H,12-25,27,29-34,36-41H2,1-11H3,(H,72,84)(H,73,83)(H,74,87)/t42-,48-,49?,50-,51-,56-,57-/m0/s1
• InChIKey: LLJANUWUZFZRET-SSBMCXKPSA-N
• XLogP: 4.39
• TPSA: 279.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1363.07
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone (CID 171917009) is (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)CCN(C)C(=O)[C@H](COCC(C)(C)O)N(C)C(=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)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone?

The InChIKey is LLJANUWUZFZRET-SSBMCXKPSA-N. The full InChI is InChI=1S/C67H103ClF3N11O13/c1-12-42(2)56-62(91)78(8)38-54(85)76(6)39-55(86)79(9)50(36-43-21-14-13-15-22-43)60(89)77(7)37-53(84)72-48(29-27-44-26-28-46(47(68)35-44)67(69,70)71)59(88)82-33-20-25-49(82)58(87)74-66(31-18-19-32-66)64(93)81(11)57(45-23-16-17-24-45)63(92)80(10)51(40-95-41-65(3,4)94)61(90)75(5)34-30-52(83)73-56/h26,28,35,42-43,45,48-51,56-57,94H,12-25,27,29-34,36-41H2,1-11H3,(H,72,84)(H,73,83)(H,74,87)/t42-,48-,49?,50-,51-,56-,57-/m0/s1.

What are the key properties of (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone?

(3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone has a molecular weight of 1363.07 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,25S,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-28-cyclopentyl-25-[(2-hydroxy-2-methylpropoxy)methyl]-7,10,13,16,23,26,29-heptamethylspiro[1,4,7,10,13,16,19,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,24,27,30,33-undecone is sourced from PubChem (CID 171917009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).