(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide

C73H117ClF6N12O13 — CID 177259047

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide (PubChem CID 177259047) has the molecular formula C73H117ClF6N12O13 and a molecular weight of 1520.25 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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide.

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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide
• PubChem CID: 177259047
• Molecular Formula: C73H117ClF6N12O13
• Molecular Weight: 1520.25 g/mol
• Exact Mass: 1518.85
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide
• SMILES: CCCN1C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)CCOC)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@@H]1CC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C73H117ClF6N12O13/c1-14-33-91-56(39-47-23-27-49(28-24-47)72(75,76)77)67(101)86(8)41-57(93)81-52(30-26-46-25-29-50(51(74)38-46)73(78,79)80)65(99)92-34-18-22-53(92)64(98)83-71(31-19-32-71)70(104)90(12)62(48-20-16-17-21-48)69(103)89(11)55(66(100)84(6)35-36-105-13)40-58(94)88(10)54(37-44(3)4)63(97)82-61(45(5)15-2)68(102)87(9)42-59(95)85(7)43-60(91)96/h44-56,61-62H,14-43H2,1-13H3,(H,81,93)(H,82,97)(H,83,98)/t45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,61-,62-/m0/s1
• InChIKey: RTPDCNREBAJBPC-BHSCSRSXSA-N
• XLogP: 6.37
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.25
LogP ≤ 5	6.37
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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?

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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide (CID 177259047) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide.

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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?

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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide is CCCN1C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)CCOC)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@@H]1CC1CCC(C(F)(F)F)CC1.

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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?

The InChIKey is RTPDCNREBAJBPC-BHSCSRSXSA-N. The full InChI is InChI=1S/C73H117ClF6N12O13/c1-14-33-91-56(39-47-23-27-49(28-24-47)72(75,76)77)67(101)86(8)41-57(93)81-52(30-26-46-25-29-50(51(74)38-46)73(78,79)80)65(99)92-34-18-22-53(92)64(98)83-71(31-19-32-71)70(104)90(12)62(48-20-16-17-21-48)69(103)89(11)55(66(100)84(6)35-36-105-13)40-58(94)88(10)54(37-44(3)4)63(97)82-61(45(5)15-2)68(102)87(9)42-59(95)85(7)43-60(91)96/h44-56,61-62H,14-43H2,1-13H3,(H,81,93)(H,82,97)(H,83,98)/t45-,46?,47?,49?,50?,51?,52-,53-,54-,55-,56-,61-,62-/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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide?

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclopentyl-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide has a molecular weight of 1520.25 g/mol, XLogP of 6.37, 16 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-N-(2-methoxyethyl)-N,7,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-10-propyl-9-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclobutane]-25-carboxamide is sourced from PubChem (CID 177259047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).