[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

C42H44BF2N5O11 — CID 118716902

IUPAC[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)Cn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
InChIInChI=1S/C42H44BF2N5O11/c1-7-23(2)38(53)58-32-18-29-35(24(32)3)37-42(56,41(6,55)39(54)60-37)33(19-40(29,5)61-25(4)51)59-34(52)21-48-20-27(46-47-48)22-57-28-14-12-26(13-15-28)36-30-10-8-16-49(30)43(44,45)50-17-9-11-31(36)50/h7-17,20,29,32-33,37,55-56H,18-19,21-22H2,1-6H3/b23-7-/t29-,32+,33-,37-,40-,41+,42+/m0/s1
InChIKeyVCUWAQAORONLPS-WOZUSGSYSA-N
MW843.65 g/mol
LogP3.57
Rot. Bonds10

About [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate

[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (PubChem CID 118716902) has the molecular formula C42H44BF2N5O11 and a molecular weight of 843.65 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID118716902
Molecular FormulaC42H44BF2N5O11
Molecular Weight843.65 g/mol
Exact Mass843.31
IUPAC Name[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)Cn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
InChIInChI=1S/C42H44BF2N5O11/c1-7-23(2)38(53)58-32-18-29-35(24(32)3)37-42(56,41(6,55)39(54)60-37)33(19-40(29,5)61-25(4)51)59-34(52)21-48-20-27(46-47-48)22-57-28-14-12-26(13-15-28)36-30-10-8-16-49(30)43(44,45)50-17-9-11-31(36)50/h7-17,20,29,32-33,37,55-56H,18-19,21-22H2,1-6H3/b23-7-/t29-,32+,33-,37-,40-,41+,42+/m0/s1
InChIKeyVCUWAQAORONLPS-WOZUSGSYSA-N
XLogP3.57
TPSA193.54 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.65
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate (CID 118716902) is [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)Cn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O.
What is the InChIKey of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is VCUWAQAORONLPS-WOZUSGSYSA-N. The full InChI is InChI=1S/C42H44BF2N5O11/c1-7-23(2)38(53)58-32-18-29-35(24(32)3)37-42(56,41(6,55)39(54)60-37)33(19-40(29,5)61-25(4)51)59-34(52)21-48-20-27(46-47-48)22-57-28-14-12-26(13-15-28)36-30-10-8-16-49(30)43(44,45)50-17-9-11-31(36)50/h7-17,20,29,32-33,37,55-56H,18-19,21-22H2,1-6H3/b23-7-/t29-,32+,33-,37-,40-,41+,42+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate?
[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 843.65 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[2-[4-[[4-(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]methyl]triazol-1-yl]acetyl]oxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 118716902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).