(1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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

C46H68BO14- — CID 11274506

IUPAC(1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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
SMILESC[C@@H]1C(=O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)[C@@H]2O[B-]34O[C@@H](C(=O)O[C@@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)[C@@H](C)[C@@H]5CC[C@@H](C)[C@]2(O5)O3)[C@@]2(O[C@H]1CC[C@H]2C)O4
InChIInChI=1S/C46H68BO14/c1-29-23-25-39-33(5)37(50)27-35(48)21-17-13-10-8-12-16-20-32(4)55-44(53)42-46-30(2)24-26-40(57-46)34(6)38(51)28-36(49)22-18-14-9-7-11-15-19-31(3)54-43(52)41-45(29,56-39)60-47(58-41,59-42)61-46/h7-14,29-36,39-42,48-49H,15-28H2,1-6H3/q-1/b11-7-,12-8-,13-10+,14-9+/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41+,42+,45+,46+,47?/m1/s1
InChIKeyHEFJSXAMPNDKSL-QUVBXFSFSA-N
MW855.85 g/mol
LogP6.42
Rot. Bonds

About (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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

(1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 11274506) has the molecular formula C46H68BO14- and a molecular weight of 855.85 g/mol. Its IUPAC name is (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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(1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 CID11274506
Molecular FormulaC46H68BO14-
Molecular Weight855.85 g/mol
Exact Mass855.47
IUPAC Name(1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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
SMILESC[C@@H]1C(=O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)[C@@H]2O[B-]34O[C@@H](C(=O)O[C@@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)[C@@H](C)[C@@H]5CC[C@@H](C)[C@]2(O5)O3)[C@@]2(O[C@H]1CC[C@H]2C)O4
InChIInChI=1S/C46H68BO14/c1-29-23-25-39-33(5)37(50)27-35(48)21-17-13-10-8-12-16-20-32(4)55-44(53)42-46-30(2)24-26-40(57-46)34(6)38(51)28-36(49)22-18-14-9-7-11-15-19-31(3)54-43(52)41-45(29,56-39)60-47(58-41,59-42)61-46/h7-14,29-36,39-42,48-49H,15-28H2,1-6H3/q-1/b11-7-,12-8-,13-10+,14-9+/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41+,42+,45+,46+,47?/m1/s1
InChIKeyHEFJSXAMPNDKSL-QUVBXFSFSA-N
XLogP6.42
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.85
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 11274506) is (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 C[C@@H]1C(=O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)[C@@H]2O[B-]34O[C@@H](C(=O)O[C@@H](C)CC/C=C\C=C\CC[C@H](O)CC(=O)[C@@H](C)[C@@H]5CC[C@@H](C)[C@]2(O5)O3)[C@@]2(O[C@H]1CC[C@H]2C)O4.
What is the InChIKey of (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 HEFJSXAMPNDKSL-QUVBXFSFSA-N. The full InChI is InChI=1S/C46H68BO14/c1-29-23-25-39-33(5)37(50)27-35(48)21-17-13-10-8-12-16-20-32(4)55-44(53)42-46-30(2)24-26-40(57-46)34(6)38(51)28-36(49)22-18-14-9-7-11-15-19-31(3)54-43(52)41-45(29,56-39)60-47(58-41,59-42)61-46/h7-14,29-36,39-42,48-49H,15-28H2,1-6H3/q-1/b11-7-,12-8-,13-10+,14-9+/t29-,30-,31+,32+,33-,34-,35+,36+,39+,40+,41+,42+,45+,46+,47?/m1/s1.
What are the key properties of (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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?
(1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 855.85 g/mol, XLogP of 6.42, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8Z,10E,14S,17S,18S,21R,22R,26R,29S,32Z,34E,38S,41S,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-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 11274506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).