(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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

C77H121ClF6N12O13 — CID 177257499

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 177257499) has the molecular formula C77H121ClF6N12O13 and a molecular weight of 1572.33 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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: 177257499
• Molecular Formula: C77H121ClF6N12O13
• Molecular Weight: 1572.33 g/mol
• Exact Mass: 1570.88
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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](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)N(CC2CCCC2)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C77H121ClF6N12O13/c1-11-48(4)65-72(106)90(7)45-63(99)88(5)46-64(100)96(43-51-19-12-13-20-51)60(41-50-24-28-53(29-25-50)76(79,80)81)70(104)89(6)44-61(97)85-56(31-27-49-26-30-54(55(78)40-49)77(82,83)84)69(103)95-34-18-23-57(95)68(102)87-75(32-16-17-33-75)74(108)93(10)66(52-21-14-15-22-52)73(107)92(9)59(71(105)94-35-37-109-38-36-94)42-62(98)91(8)58(39-47(2)3)67(101)86-65/h47-60,65-66H,11-46H2,1-10H3,(H,85,97)(H,86,101)(H,87,102)/t48-,49?,50?,53?,54?,55?,56-,57-,58-,59-,60-,65-,66-/m0/s1
• InChIKey: OCQKCYZSNSGLLY-JICDXTOISA-N
• XLogP: 7.29
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.33
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 177257499) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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](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)N(CC2CCCC2)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 OCQKCYZSNSGLLY-JICDXTOISA-N. The full InChI is InChI=1S/C77H121ClF6N12O13/c1-11-48(4)65-72(106)90(7)45-63(99)88(5)46-64(100)96(43-51-19-12-13-20-51)60(41-50-24-28-53(29-25-50)76(79,80)81)70(104)89(6)44-61(97)85-56(31-27-49-26-30-54(55(78)40-49)77(82,83)84)69(103)95-34-18-23-57(95)68(102)87-75(32-16-17-33-75)74(108)93(10)66(52-21-14-15-22-52)73(107)92(9)59(71(105)94-35-37-109-38-36-94)42-62(98)91(8)58(39-47(2)3)67(101)86-65/h47-60,65-66H,11-46H2,1-10H3,(H,85,97)(H,86,101)(H,87,102)/t48-,49?,50?,53?,54?,55?,56-,57-,58-,59-,60-,65-,66-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 1572.33 g/mol, XLogP of 7.29, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopentylmethyl)-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 177257499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).