[(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate

C46H58Cl3NO10 — CID 15982672

IUPAC[(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate
SMILESCO/N=C1/C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC(=O)c6ccc(OCC(Cl)(Cl)Cl)cc6)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
InChIInChI=1S/C46H58Cl3NO10/c1-26(2)18-29(5)39-31(7)38(50-54-8)23-44(60-39)22-36-21-35(59-44)15-12-28(4)19-27(3)10-9-11-33-24-55-41-40(30(6)20-37(43(52)57-36)46(33,41)53)58-42(51)32-13-16-34(17-14-32)56-25-45(47,48)49/h9-14,16-18,20,26-27,31,35-37,39-41,53H,15,19,21-25H2,1-8H3/b10-9+,28-12+,29-18+,33-11+,50-38-/t27-,31-,35+,36-,37-,39+,40+,41+,44-,46+/m0/s1
InChIKeyYVRPHLBFCZFZOB-RCCLXJHLSA-N
MW891.33 g/mol
LogP9.34
Rot. Bonds7

About [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate

[(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate (PubChem CID 15982672) has the molecular formula C46H58Cl3NO10 and a molecular weight of 891.33 g/mol. Its IUPAC name is [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate.

Molecular Properties

Compound Name[(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate
PubChem CID15982672
Molecular FormulaC46H58Cl3NO10
Molecular Weight891.33 g/mol
Exact Mass889.31
IUPAC Name[(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate
SMILESCO/N=C1/C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC(=O)c6ccc(OCC(Cl)(Cl)Cl)cc6)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C
InChIInChI=1S/C46H58Cl3NO10/c1-26(2)18-29(5)39-31(7)38(50-54-8)23-44(60-39)22-36-21-35(59-44)15-12-28(4)19-27(3)10-9-11-33-24-55-41-40(30(6)20-37(43(52)57-36)46(33,41)53)58-42(51)32-13-16-34(17-14-32)56-25-45(47,48)49/h9-14,16-18,20,26-27,31,35-37,39-41,53H,15,19,21-25H2,1-8H3/b10-9+,28-12+,29-18+,33-11+,50-38-/t27-,31-,35+,36-,37-,39+,40+,41+,44-,46+/m0/s1
InChIKeyYVRPHLBFCZFZOB-RCCLXJHLSA-N
XLogP9.34
TPSA131.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.33
LogP ≤ 59.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate?
The IUPAC name of [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate (CID 15982672) is [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate.
What is the SMILES notation for [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate?
The canonical SMILES for [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate is CO/N=C1/C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC(=O)c6ccc(OCC(Cl)(Cl)Cl)cc6)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C.
What is the InChIKey of [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate?
The InChIKey is YVRPHLBFCZFZOB-RCCLXJHLSA-N. The full InChI is InChI=1S/C46H58Cl3NO10/c1-26(2)18-29(5)39-31(7)38(50-54-8)23-44(60-39)22-36-21-35(59-44)15-12-28(4)19-27(3)10-9-11-33-24-55-41-40(30(6)20-37(43(52)57-36)46(33,41)53)58-42(51)32-13-16-34(17-14-32)56-25-45(47,48)49/h9-14,16-18,20,26-27,31,35-37,39-41,53H,15,19,21-25H2,1-8H3/b10-9+,28-12+,29-18+,33-11+,50-38-/t27-,31-,35+,36-,37-,39+,40+,41+,44-,46+/m0/s1.
What are the key properties of [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate?
[(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate has a molecular weight of 891.33 g/mol, XLogP of 9.34, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-24-hydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] 4-(2,2,2-trichloroethoxy)benzoate is sourced from PubChem (CID 15982672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).