sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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

C46H68BNaO14 — CID 23680069

About sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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

sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 23680069) has the molecular formula C46H68BNaO14 and a molecular weight of 878.84 g/mol. Its IUPAC name is sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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: sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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: 23680069
• Molecular Formula: C46H68BNaO14
• Molecular Weight: 878.84 g/mol
• Exact Mass: 878.46
• IUPAC Name: sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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
• SMILES: C[C@@H]1C(=O)C[C@@H](O)CC/C=C/C=C\CC[C@H](C)OC(=O)C2O[B-]34OC(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.[Na+]
• InChI: InChI=1S/C46H68BO14.Na/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;+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
• InChIKey: SDHWTVQPAMCPFR-UFAYCMSZSA-N
• XLogP: 3.43
• TPSA: 182.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.84
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 23680069) is sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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)C2O[B-]34OC(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.[Na+].

What is the InChIKey of sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 SDHWTVQPAMCPFR-UFAYCMSZSA-N. The full InChI is InChI=1S/C46H68BO14.Na/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;+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 sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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?

sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 878.84 g/mol, XLogP of 3.43, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (1R,5S,8Z,10E,14S,17S,18S,21R,22R,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 23680069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).