(8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone

C44H64BO14- — CID 162697079

IUPAC(8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone
SMILESCC1CC/C=C\C=C\CCC(O)CC(=O)CC2CCC(C)C3(O2)O[B-]24OC(C(=O)O1)C1(OC(CCC1C)CC(=O)CC(O)CC/C=C/C=C\CCC(C)OC(=O)C3O2)O4
InChIInChI=1S/C44H64BO14/c1-29-21-23-37-27-35(48)25-33(46)19-15-11-8-6-10-14-18-32(4)53-42(51)40-44-30(2)22-24-38(55-44)28-36(49)26-34(47)20-16-12-7-5-9-13-17-31(3)52-41(50)39-43(29,54-37)58-45(56-39,57-40)59-44/h5-12,29-34,37-40,46-47H,13-28H2,1-4H3/q-1/b9-5-,10-6-,11-8+,12-7+
InChIKeyTUFQUNBGUWSRMC-HDXJJHRDSA-N
MW827.79 g/mol
LogP5.93
Rot. Bonds

About (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone

(8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone (PubChem CID 162697079) has the molecular formula C44H64BO14- and a molecular weight of 827.79 g/mol. Its IUPAC name is (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone.

Molecular Properties

Compound Name(8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone
PubChem CID162697079
Molecular FormulaC44H64BO14-
Molecular Weight827.79 g/mol
Exact Mass827.44
IUPAC Name(8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone
SMILESCC1CC/C=C\C=C\CCC(O)CC(=O)CC2CCC(C)C3(O2)O[B-]24OC(C(=O)O1)C1(OC(CCC1C)CC(=O)CC(O)CC/C=C/C=C\CCC(C)OC(=O)C3O2)O4
InChIInChI=1S/C44H64BO14/c1-29-21-23-37-27-35(48)25-33(46)19-15-11-8-6-10-14-18-32(4)53-42(51)40-44-30(2)22-24-38(55-44)28-36(49)26-34(47)20-16-12-7-5-9-13-17-31(3)52-41(50)39-43(29,54-37)58-45(56-39,57-40)59-44/h5-12,29-34,37-40,46-47H,13-28H2,1-4H3/q-1/b9-5-,10-6-,11-8+,12-7+
InChIKeyTUFQUNBGUWSRMC-HDXJJHRDSA-N
XLogP5.93
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.79
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone?
The IUPAC name of (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone (CID 162697079) is (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone.
What is the SMILES notation for (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone?
The canonical SMILES for (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone is CC1CC/C=C\C=C\CCC(O)CC(=O)CC2CCC(C)C3(O2)O[B-]24OC(C(=O)O1)C1(OC(CCC1C)CC(=O)CC(O)CC/C=C/C=C\CCC(C)OC(=O)C3O2)O4.
What is the InChIKey of (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone?
The InChIKey is TUFQUNBGUWSRMC-HDXJJHRDSA-N. The full InChI is InChI=1S/C44H64BO14/c1-29-21-23-37-27-35(48)25-33(46)19-15-11-8-6-10-14-18-32(4)53-42(51)40-44-30(2)22-24-38(55-44)28-36(49)26-34(47)20-16-12-7-5-9-13-17-31(3)52-41(50)39-43(29,54-37)58-45(56-39,57-40)59-44/h5-12,29-34,37-40,46-47H,13-28H2,1-4H3/q-1/b9-5-,10-6-,11-8+,12-7+.
What are the key properties of (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone?
(8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone has a molecular weight of 827.79 g/mol, XLogP of 5.93, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,10E,32Z,34E)-14,38-dihydroxy-5,21,29,45-tetramethyl-4,23,25,28,46,47,48,49-octaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32,34-tetraene-3,16,27,40-tetrone is sourced from PubChem (CID 162697079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).