sodium (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

C44H64BNaO14 — CID 163983416

IUPACsodium (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.[Na+]
InChIInChI=1S/C44H64BO14.Na/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;+1/b9-5-,10-6-,11-8+,12-7+;
InChIKeyMKTKEBCKRPBHDP-LMWOACPTSA-N
MW850.78 g/mol
LogP2.94
Rot. Bonds

About sodium (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

sodium (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 163983416) has the molecular formula C44H64BNaO14 and a molecular weight of 850.78 g/mol. Its IUPAC name is sodium (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 Namesodium (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 CID163983416
Molecular FormulaC44H64BNaO14
Molecular Weight850.78 g/mol
Exact Mass850.43
IUPAC Namesodium (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.[Na+]
InChIInChI=1S/C44H64BO14.Na/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;+1/b9-5-,10-6-,11-8+,12-7+;
InChIKeyMKTKEBCKRPBHDP-LMWOACPTSA-N
XLogP2.94
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.78
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium (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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Related Compounds

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CID 44614261
Tartrolon C
CID 10887500
Aplasmomycin
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[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-23-(5-butanoyloxy-3-methoxy-6-methyl-4-oxooxan-2-yl)oxy-4,9,27-trihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137631908
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137636422
[(1R,3S,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5R,6S)-4,5-di(butanoyloxy)-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
CID 137650640
(1R,5S,8Z,10E,14S,17S,18S,21R,22R,26S,29Z,31E,35S,38S,39S,42R)-1,2,14,22,23,35-hexahydroxy-5,17,21,26,38,42-hexamethyl-4,25,43,44-tetraoxatricyclo[37.3.1.118,22]tetratetraconta-8,10,29,31-tetraene-3,16,24,37-tetrone
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[(2S,3R,4R,5R,6R)-4-butanoyloxy-5-methoxy-2-methyl-6-[[(1S,3S,4R,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S,27R)-3,4,9,27-tetrahydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-23-yl]oxy]oxan-3-yl] butanoate
CID 137655181
[(1R,3R,4S,7S,9S,10S,12S,13S,15Z,17E,19R,21R,23S)-23-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4,9-dihydroxy-12,19-dimethyl-5-oxo-6,25,26-trioxatetracyclo[19.3.1.14,7.110,13]heptacosa-15,17-dien-3-yl] butanoate
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Tartrolon A
CID 10440589
tartrolon F
CID 138320073

Frequently Asked Questions

What is the IUPAC name of sodium (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 sodium (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 163983416) is sodium (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 sodium (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 sodium (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.[Na+].
What is the InChIKey of sodium (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 MKTKEBCKRPBHDP-LMWOACPTSA-N. The full InChI is InChI=1S/C44H64BO14.Na/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;+1/b9-5-,10-6-,11-8+,12-7+;.
What are the key properties of sodium (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?
sodium (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 850.78 g/mol, XLogP of 2.94, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (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 163983416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).