(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-7,10-diethyl-13,16,22,26,29-pentamethyl-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

C74H120ClF3N12O13 — CID 177258611

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-7,10-diethyl-13,16,22,26,29-pentamethyl-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-7,10-diethyl-13,16,22,26,29-pentamethyl-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 177258611) has the molecular formula C74H120ClF3N12O13 and a molecular weight of 1478.29 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-7,10-diethyl-13,16,22,26,29-pentamethyl-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-7,10-diethyl-13,16,22,26,29-pentamethyl-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: 177258611
• Molecular Formula: C74H120ClF3N12O13
• Molecular Weight: 1478.29 g/mol
• Exact Mass: 1476.87
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-7,10-diethyl-13,16,22,26,29-pentamethyl-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(CC)C(=O)[C@H](CC2CCC(C)CC2)N(CC)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H120ClF3N12O13/c1-13-48(7)63-70(100)83(9)44-61(93)82(8)45-62(94)89(15-3)58(41-50-26-24-47(6)25-27-50)69(99)87(14-2)43-59(91)79-54(31-29-49-28-30-52(53(75)40-49)74(76,77)78)67(97)90-34-20-23-55(90)66(96)81-73(32-18-19-33-73)72(102)86(12)64(51-21-16-17-22-51)71(101)85(11)57(68(98)88-35-37-103-38-36-88)42-60(92)84(10)56(39-46(4)5)65(95)80-63/h46-58,63-64H,13-45H2,1-12H3,(H,79,91)(H,80,95)(H,81,96)/t47?,48-,49?,50?,52?,53?,54-,55-,56-,57-,58-,63-,64-/m0/s1
• InChIKey: ATBQNJXDIHWNFQ-GXPOWCAHSA-N
• XLogP: 5.97
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.29
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-7,10-diethyl-13,16,22,26,29-pentamethyl-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-7,10-diethyl-13,16,22,26,29-pentamethyl-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 177258611) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-7,10-diethyl-13,16,22,26,29-pentamethyl-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-7,10-diethyl-13,16,22,26,29-pentamethyl-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-7,10-diethyl-13,16,22,26,29-pentamethyl-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(CC)C(=O)[C@H](CC2CCC(C)CC2)N(CC)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-7,10-diethyl-13,16,22,26,29-pentamethyl-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 ATBQNJXDIHWNFQ-GXPOWCAHSA-N. The full InChI is InChI=1S/C74H120ClF3N12O13/c1-13-48(7)63-70(100)83(9)44-61(93)82(8)45-62(94)89(15-3)58(41-50-26-24-47(6)25-27-50)69(99)87(14-2)43-59(91)79-54(31-29-49-28-30-52(53(75)40-49)74(76,77)78)67(97)90-34-20-23-55(90)66(96)81-73(32-18-19-33-73)72(102)86(12)64(51-21-16-17-22-51)71(101)85(11)57(68(98)88-35-37-103-38-36-88)42-60(92)84(10)56(39-46(4)5)65(95)80-63/h46-58,63-64H,13-45H2,1-12H3,(H,79,91)(H,80,95)(H,81,96)/t47?,48-,49?,50?,52?,53?,54-,55-,56-,57-,58-,63-,64-/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-7,10-diethyl-13,16,22,26,29-pentamethyl-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-7,10-diethyl-13,16,22,26,29-pentamethyl-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 1478.29 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-7,10-diethyl-13,16,22,26,29-pentamethyl-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 177258611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).