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

C75H120ClF3N12O13 — CID 177257346

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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 177257346) has the molecular formula C75H120ClF3N12O13 and a molecular weight of 1490.30 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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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: 177257346
• Molecular Formula: C75H120ClF3N12O13
• Molecular Weight: 1490.30 g/mol
• Exact Mass: 1488.87
• 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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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)CC2)N(CC2CC2)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C75H120ClF3N12O13/c1-12-48(5)64-71(101)85(8)44-62(94)83(6)45-63(95)91(42-51-25-26-51)59(40-50-23-21-47(4)22-24-50)69(99)84(7)43-60(92)80-55(30-28-49-27-29-53(54(76)39-49)75(77,78)79)68(98)90-33-17-20-56(90)67(97)82-74(31-15-16-32-74)73(103)88(11)65(52-18-13-14-19-52)72(102)87(10)58(70(100)89-34-36-104-37-35-89)41-61(93)86(9)57(38-46(2)3)66(96)81-64/h46-59,64-65H,12-45H2,1-11H3,(H,80,92)(H,81,96)(H,82,97)/t47?,48-,49?,50?,53?,54?,55-,56-,57-,58-,59-,64-,65-/m0/s1
• InChIKey: NLFAGZJXVPEXEY-LSBFBACBSA-N
• XLogP: 5.97
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.30
LogP ≤ 5	5.97
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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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 177257346) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-10-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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)CC2)N(CC2CC2)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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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 NLFAGZJXVPEXEY-LSBFBACBSA-N. The full InChI is InChI=1S/C75H120ClF3N12O13/c1-12-48(5)64-71(101)85(8)44-62(94)83(6)45-63(95)91(42-51-25-26-51)59(40-50-23-21-47(4)22-24-50)69(99)84(7)43-60(92)80-55(30-28-49-27-29-53(54(76)39-49)75(77,78)79)68(98)90-33-17-20-56(90)67(97)82-74(31-15-16-32-74)73(103)88(11)65(52-18-13-14-19-52)72(102)87(10)58(70(100)89-34-36-104-37-35-89)41-61(93)86(9)57(38-46(2)3)66(96)81-64/h46-59,64-65H,12-45H2,1-11H3,(H,80,92)(H,81,96)(H,82,97)/t47?,48-,49?,50?,53?,54?,55-,56-,57-,58-,59-,64-,65-/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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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 1490.30 g/mol, XLogP of 5.97, 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-(cyclopropylmethyl)-7,13,16,22,26,29-hexamethyl-9-[(4-methylcyclohexyl)methyl]-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)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 177257346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).