sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone

C47H72BNaO13 — CID 71589684

About sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone

sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone (PubChem CID 71589684) has the molecular formula C47H72BNaO13 and a molecular weight of 878.88 g/mol. Its IUPAC name is sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone.

Molecular Properties

• Compound Name: sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone
• PubChem CID: 71589684
• Molecular Formula: C47H72BNaO13
• Molecular Weight: 878.88 g/mol
• Exact Mass: 878.50
• IUPAC Name: sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone
• SMILES: CC1CC/C=C\C=C\CCC(O)CC(=O)C(C)[C@@H]2CC[C@@H](C)[C@]3(C2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)C(=O)CC(O)CCCC/C=C\CCC(C)OC(=O)C3O2)O4.[Na+]
• InChI: InChI=1S/C47H72BO13.Na/c1-30-23-25-36-29-46(30)42-44(53)55-32(3)19-15-11-7-10-14-18-22-38(50)28-40(52)35(6)41-26-24-31(2)47(57-41)43(59-48(58-42,60-46)61-47)45(54)56-33(4)20-16-12-8-9-13-17-21-37(49)27-39(51)34(36)5;/h7-9,11-13,30-38,41-43,49-50H,10,14-29H2,1-6H3;/q-1;+1/b11-7-,12-8-,13-9+;/t30-,31-,32?,33?,34?,35?,36-,37?,38?,41+,42?,43?,46+,47+,48?;/m1./s1
• InChIKey: NKWYNSUIPULBQK-RMONUHHHSA-N
• XLogP: 4.32
• TPSA: 173.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.88
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone?

The IUPAC name of sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone (CID 71589684) is sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone.

What is the SMILES notation for sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone?

The canonical SMILES for sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone is CC1CC/C=C\C=C\CCC(O)CC(=O)C(C)[C@@H]2CC[C@@H](C)[C@]3(C2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)C(=O)CC(O)CCCC/C=C\CCC(C)OC(=O)C3O2)O4.[Na+].

What is the InChIKey of sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone?

The InChIKey is NKWYNSUIPULBQK-RMONUHHHSA-N. The full InChI is InChI=1S/C47H72BO13.Na/c1-30-23-25-36-29-46(30)42-44(53)55-32(3)19-15-11-7-10-14-18-22-38(50)28-40(52)35(6)41-26-24-31(2)47(57-41)43(59-48(58-42,60-46)61-47)45(54)56-33(4)20-16-12-8-9-13-17-21-37(49)27-39(51)34(36)5;/h7-9,11-13,30-38,41-43,49-50H,10,14-29H2,1-6H3;/q-1;+1/b11-7-,12-8-,13-9+;/t30-,31-,32?,33?,34?,35?,36-,37?,38?,41+,42?,43?,46+,47+,48?;/m1./s1.

What are the key properties of sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone?

sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone has a molecular weight of 878.88 g/mol, XLogP of 4.32, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (1R,8Z,10E,18R,21R,22S,32Z,42S,45R)-14,38-dihydroxy-5,17,21,29,41,45-hexamethyl-4,23,25,28,46,47,48-heptaoxa-24-boranuidahexacyclo[22.21.1.11,42.12,24.118,22.022,26]nonatetraconta-8,10,32-triene-3,16,27,40-tetrone is sourced from PubChem (CID 71589684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).