(1R,8Z,10E,18S,21R,22R,32Z,34E,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 10350693

About (1R,8Z,10E,18S,21R,22R,32Z,34E,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,8Z,10E,18S,21R,22R,32Z,34E,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 10350693) has the molecular formula C46H68BO14- and a molecular weight of 855.85 g/mol. Its IUPAC name is (1R,8Z,10E,18S,21R,22R,32Z,34E,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,8Z,10E,18S,21R,22R,32Z,34E,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: 10350693
• Molecular Formula: C46H68BO14-
• Molecular Weight: 855.85 g/mol
• Exact Mass: 855.47
• IUPAC Name: (1R,8Z,10E,18S,21R,22R,32Z,34E,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: CC1CC/C=C\C=C\CCC(O)CC(=O)C(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)C(=O)CC(O)CC/C=C/C=C\CCC(C)OC(=O)C3O2)O4
• InChI: 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
• InChIKey: HEFJSXAMPNDKSL-MPSURWCASA-N
• XLogP: 6.42
• TPSA: 182.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.85
LogP ≤ 5	6.42
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 (1R,8Z,10E,18S,21R,22R,32Z,34E,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,8Z,10E,18S,21R,22R,32Z,34E,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 10350693) is (1R,8Z,10E,18S,21R,22R,32Z,34E,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,8Z,10E,18S,21R,22R,32Z,34E,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,8Z,10E,18S,21R,22R,32Z,34E,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 CC1CC/C=C\C=C\CCC(O)CC(=O)C(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)C(=O)CC(O)CC/C=C/C=C\CCC(C)OC(=O)C3O2)O4.

What is the InChIKey of (1R,8Z,10E,18S,21R,22R,32Z,34E,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-MPSURWCASA-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,8Z,10E,18S,21R,22R,32Z,34E,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,8Z,10E,18S,21R,22R,32Z,34E,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,8Z,10E,18S,21R,22R,32Z,34E,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 10350693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).