[(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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate

C41H51BrO9 — CID 171992402

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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate
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](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc(Br)cc5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C41H51BrO9/c1-7-23(2)35-26(5)17-18-40(51-35)21-32-20-31(50-40)16-11-25(4)34(43)24(3)9-8-10-29-22-47-37-36(49-38(44)28-12-14-30(42)15-13-28)27(6)19-33(39(45)48-32)41(29,37)46/h8-15,17-19,23-24,26,31-37,43,46H,7,16,20-22H2,1-6H3/b9-8+,25-11+,29-10+/t23-,24-,26-,31+,32-,33-,34-,35+,36+,37+,40+,41+/m0/s1
InChIKeyGIKCLRZUGIZJTR-HFNAOIRFSA-N
MW767.75 g/mol
LogP6.93
Rot. Bonds4

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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate

[(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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate (PubChem CID 171992402) has the molecular formula C41H51BrO9 and a molecular weight of 767.75 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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate.

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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate
PubChem CID171992402
Molecular FormulaC41H51BrO9
Molecular Weight767.75 g/mol
Exact Mass766.27
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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate
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](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc(Br)cc5)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C41H51BrO9/c1-7-23(2)35-26(5)17-18-40(51-35)21-32-20-31(50-40)16-11-25(4)34(43)24(3)9-8-10-29-22-47-37-36(49-38(44)28-12-14-30(42)15-13-28)27(6)19-33(39(45)48-32)41(29,37)46/h8-15,17-19,23-24,26,31-37,43,46H,7,16,20-22H2,1-6H3/b9-8+,25-11+,29-10+/t23-,24-,26-,31+,32-,33-,34-,35+,36+,37+,40+,41+/m0/s1
InChIKeyGIKCLRZUGIZJTR-HFNAOIRFSA-N
XLogP6.93
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.75
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate 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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate?
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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate (CID 171992402) 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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate.
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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate?
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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate 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](O)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(=O)c5ccc(Br)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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate?
The InChIKey is GIKCLRZUGIZJTR-HFNAOIRFSA-N. The full InChI is InChI=1S/C41H51BrO9/c1-7-23(2)35-26(5)17-18-40(51-35)21-32-20-31(50-40)16-11-25(4)34(43)24(3)9-8-10-29-22-47-37-36(49-38(44)28-12-14-30(42)15-13-28)27(6)19-33(39(45)48-32)41(29,37)46/h8-15,17-19,23-24,26,31-37,43,46H,7,16,20-22H2,1-6H3/b9-8+,25-11+,29-10+/t23-,24-,26-,31+,32-,33-,34-,35+,36+,37+,40+,41+/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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate?
[(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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate has a molecular weight of 767.75 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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)-2-[(2S)-butan-2-yl]-12',24'-dihydroxy-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-bromobenzoate is sourced from PubChem (CID 171992402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).