(3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide

C75H107F5N12O14 — CID 176636874

About (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide

(3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (PubChem CID 176636874) has the molecular formula C75H107F5N12O14 and a molecular weight of 1495.74 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• PubChem CID: 176636874
• Molecular Formula: C75H107F5N12O14
• Molecular Weight: 1495.74 g/mol
• Exact Mass: 1494.79
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• SMILES: C=CCOc1ccc(C[C@H]2C(=O)N(C)CC(=O)N[C@@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)C(=O)N3C[C@H](OCC)C[C@H]3C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC=C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N2CCC)cc1
• InChI: InChI=1S/C75H107F5N12O14/c1-15-24-55-66(97)82-64(46(6)18-4)71(102)87(11)44-61(95)85(9)45-62(96)91(35-16-2)58(39-47-27-30-50(31-28-47)106-36-17-3)70(101)86(10)43-59(93)81-54(32-29-48-37-52(76)63(53(77)38-48)75(78,79)80)68(99)92-42-51(105-19-5)40-56(92)67(98)83-74(33-22-23-34-74)73(104)90(14)65(49-25-20-21-26-49)72(103)89(13)57(69(100)84(7)8)41-60(94)88(55)12/h15,17,27-28,30-31,37-38,46,49,51,54-58,64-65H,1,3,16,18-26,29,32-36,39-45H2,2,4-14H3,(H,81,93)(H,82,97)(H,83,98)/t46-,51+,54-,55-,56-,57-,58-,64-,65-/m0/s1
• InChIKey: QRLPRJMQTGJFTO-IDQYHLLSSA-N
• XLogP: 4.90
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1495.74
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The IUPAC name of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (CID 176636874) is (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide.

What is the SMILES notation for (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The canonical SMILES for (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide is C=CCOc1ccc(C[C@H]2C(=O)N(C)CC(=O)N[C@@H](CCc3cc(F)c(C(F)(F)F)c(F)c3)C(=O)N3C[C@H](OCC)C[C@H]3C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC=C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N2CCC)cc1.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The InChIKey is QRLPRJMQTGJFTO-IDQYHLLSSA-N. The full InChI is InChI=1S/C75H107F5N12O14/c1-15-24-55-66(97)82-64(46(6)18-4)71(102)87(11)44-61(95)85(9)45-62(96)91(35-16-2)58(39-47-27-30-50(31-28-47)106-36-17-3)70(101)86(10)43-59(93)81-54(32-29-48-37-52(76)63(53(77)38-48)75(78,79)80)68(99)92-42-51(105-19-5)40-56(92)67(98)83-74(33-22-23-34-74)73(104)90(14)65(49-25-20-21-26-49)72(103)89(13)57(69(100)84(7)8)41-60(94)88(55)12/h15,17,27-28,30-31,37-38,46,49,51,54-58,64-65H,1,3,16,18-26,29,32-36,39-45H2,2,4-14H3,(H,81,93)(H,82,97)(H,83,98)/t46-,51+,54-,55-,56-,57-,58-,64-,65-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

(3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide has a molecular weight of 1495.74 g/mol, XLogP of 4.90, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S,36R)-18-[(2S)-butan-2-yl]-28-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-36-ethoxy-N,N,7,13,16,22,26,29-octamethyl-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[(4-prop-2-enoxyphenyl)methyl]-21-prop-2-enyl-10-propylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide is sourced from PubChem (CID 176636874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).