[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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

C63H86BF2N5O21 — CID 118716904

IUPAC[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
InChIInChI=1S/C63H86BF2N5O21/c1-7-44(2)59(74)89-53-40-50-56(45(53)3)58-63(77,62(6,76)60(75)91-58)54(41-61(50,5)92-46(4)72)90-55(73)16-20-78-22-24-80-26-28-82-30-32-84-34-36-86-38-39-87-37-35-85-33-31-83-29-27-81-25-23-79-21-19-69-42-48(67-68-69)43-88-49-14-12-47(13-15-49)57-51-10-8-17-70(51)64(65,66)71-18-9-11-52(57)71/h7-15,17-18,42,50,53-54,58,76-77H,16,19-41,43H2,1-6H3/b44-7-/t50-,53+,54-,58-,61-,62+,63+/m0/s1
InChIKeyWNBGIHDJJDSBJT-VFFFUXDCSA-N
MW1298.20 g/mol
LogP4.12
Rot. Bonds41

About [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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 118716904) has the molecular formula C63H86BF2N5O21 and a molecular weight of 1298.20 g/mol. Its IUPAC name is [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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 CID118716904
Molecular FormulaC63H86BF2N5O21
Molecular Weight1298.20 g/mol
Exact Mass1297.59
IUPAC Name[(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
InChIInChI=1S/C63H86BF2N5O21/c1-7-44(2)59(74)89-53-40-50-56(45(53)3)58-63(77,62(6,76)60(75)91-58)54(41-61(50,5)92-46(4)72)90-55(73)16-20-78-22-24-80-26-28-82-30-32-84-34-36-86-38-39-87-37-35-85-33-31-83-29-27-81-25-23-79-21-19-69-42-48(67-68-69)43-88-49-14-12-47(13-15-49)57-51-10-8-17-70(51)64(65,66)71-18-9-11-52(57)71/h7-15,17-18,42,50,53-54,58,76-77H,16,19-41,43H2,1-6H3/b44-7-/t50-,53+,54-,58-,61-,62+,63+/m0/s1
InChIKeyWNBGIHDJJDSBJT-VFFFUXDCSA-N
XLogP4.12
TPSA285.84 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds41
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.20
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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 118716904) is [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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 WNBGIHDJJDSBJT-VFFFUXDCSA-N. The full InChI is InChI=1S/C63H86BF2N5O21/c1-7-44(2)59(74)89-53-40-50-56(45(53)3)58-63(77,62(6,76)60(75)91-58)54(41-61(50,5)92-46(4)72)90-55(73)16-20-78-22-24-80-26-28-82-30-32-84-34-36-86-38-39-87-37-35-85-33-31-83-29-27-81-25-23-79-21-19-69-42-48(67-68-69)43-88-49-14-12-47(13-15-49)57-51-10-8-17-70(51)64(65,66)71-18-9-11-52(57)71/h7-15,17-18,42,50,53-54,58,76-77H,16,19-41,43H2,1-6H3/b44-7-/t50-,53+,54-,58-,61-,62+,63+/m0/s1.
What are the key properties of [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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 1298.20 g/mol, XLogP of 4.12, 41 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-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 118716904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).