[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate

C44H53NO10 — CID 171992429

IUPAC[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc(C#N)cc5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C44H53NO10/c1-8-25(2)38-28(5)18-19-43(55-38)22-35-21-34(54-43)17-12-27(4)37(51-30(7)46)26(3)10-9-11-33-24-50-40-39(29(6)20-36(42(48)52-35)44(33,40)49)53-41(47)32-15-13-31(23-45)14-16-32/h9-16,18-20,25-26,28,34-40,49H,8,17,21-22,24H2,1-7H3/b10-9+,27-12+,33-11+/t25-,26-,28-,34+,35-,36-,37-,38+,39+,40+,43+,44+/m0/s1
InChIKeyWMSXWILWOKHPBM-CFSMUATNSA-N
MW755.91 g/mol
LogP6.61
Rot. Bonds5

About [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate

[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate (PubChem CID 171992429) has the molecular formula C44H53NO10 and a molecular weight of 755.91 g/mol. Its IUPAC name is [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate
PubChem CID171992429
Molecular FormulaC44H53NO10
Molecular Weight755.91 g/mol
Exact Mass755.37
IUPAC Name[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc(C#N)cc5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C44H53NO10/c1-8-25(2)38-28(5)18-19-43(55-38)22-35-21-34(54-43)17-12-27(4)37(51-30(7)46)26(3)10-9-11-33-24-50-40-39(29(6)20-36(42(48)52-35)44(33,40)49)53-41(47)32-15-13-31(23-45)14-16-32/h9-16,18-20,25-26,28,34-40,49H,8,17,21-22,24H2,1-7H3/b10-9+,27-12+,33-11+/t25-,26-,28-,34+,35-,36-,37-,38+,39+,40+,43+,44+/m0/s1
InChIKeyWMSXWILWOKHPBM-CFSMUATNSA-N
XLogP6.61
TPSA150.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate?
The IUPAC name of [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate (CID 171992429) is [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate.
What is the SMILES notation for [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate?
The canonical SMILES for [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate is CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc(C#N)cc5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate?
The InChIKey is WMSXWILWOKHPBM-CFSMUATNSA-N. The full InChI is InChI=1S/C44H53NO10/c1-8-25(2)38-28(5)18-19-43(55-38)22-35-21-34(54-43)17-12-27(4)37(51-30(7)46)26(3)10-9-11-33-24-50-40-39(29(6)20-36(42(48)52-35)44(33,40)49)53-41(47)32-15-13-31(23-45)14-16-32/h9-16,18-20,25-26,28,34-40,49H,8,17,21-22,24H2,1-7H3/b10-9+,27-12+,33-11+/t25-,26-,28-,34+,35-,36-,37-,38+,39+,40+,43+,44+/m0/s1.
What are the key properties of [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate?
[(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate has a molecular weight of 755.91 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-acetyloxy-2-[(2S)-butan-2-yl]-24'-hydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-21'-yl] 4-cyanobenzoate is sourced from PubChem (CID 171992429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).