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

C46H68BO16- — CID 10887500

IUPAC(1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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@](C)(O)[C@]2(O5)O3)[C@@]2(O[C@H]1CC[C@]2(C)O)O4
InChIInChI=1S/C46H68BO16/c1-29-19-15-11-7-9-13-17-21-33(48)28-36(51)32(4)38-24-26-44(6,55)46(59-38)40-42(53)57-30(2)20-16-12-8-10-14-18-22-34(49)27-35(50)31(3)37-23-25-43(5,54)45(58-37)39(41(52)56-29)60-47(61-40,62-45)63-46/h7-14,29-34,37-40,48-49,54-55H,15-28H2,1-6H3/q-1/b11-7-,12-8-,13-9+,14-10+/t29-,30-,31+,32+,33-,34-,37-,38-,39-,40-,43-,44-,45+,46+,47?/m0/s1
InChIKeyWOJDVSNFPBXUGQ-TVWAQYCBSA-N
MW887.85 g/mol
LogP4.65
Rot. Bonds

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

(1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 10887500) has the molecular formula C46H68BO16- and a molecular weight of 887.85 g/mol. Its IUPAC name is (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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(1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 CID10887500
Molecular FormulaC46H68BO16-
Molecular Weight887.85 g/mol
Exact Mass887.46
IUPAC Name(1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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@](C)(O)[C@]2(O5)O3)[C@@]2(O[C@H]1CC[C@]2(C)O)O4
InChIInChI=1S/C46H68BO16/c1-29-19-15-11-7-9-13-17-21-33(48)28-36(51)32(4)38-24-26-44(6,55)46(59-38)40-42(53)57-30(2)20-16-12-8-10-14-18-22-34(49)27-35(50)31(3)37-23-25-43(5,54)45(58-37)39(41(52)56-29)60-47(61-40,62-45)63-46/h7-14,29-34,37-40,48-49,54-55H,15-28H2,1-6H3/q-1/b11-7-,12-8-,13-9+,14-10+/t29-,30-,31+,32+,33-,34-,37-,38-,39-,40-,43-,44-,45+,46+,47?/m0/s1
InChIKeyWOJDVSNFPBXUGQ-TVWAQYCBSA-N
XLogP4.65
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.85
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 10887500) is (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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@](C)(O)[C@]2(O5)O3)[C@@]2(O[C@H]1CC[C@]2(C)O)O4.
What is the InChIKey of (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 WOJDVSNFPBXUGQ-TVWAQYCBSA-N. The full InChI is InChI=1S/C46H68BO16/c1-29-19-15-11-7-9-13-17-21-33(48)28-36(51)32(4)38-24-26-44(6,55)46(59-38)40-42(53)57-30(2)20-16-12-8-10-14-18-22-34(49)27-35(50)31(3)37-23-25-43(5,54)45(58-37)39(41(52)56-29)60-47(61-40,62-45)63-46/h7-14,29-34,37-40,48-49,54-55H,15-28H2,1-6H3/q-1/b11-7-,12-8-,13-9+,14-10+/t29-,30-,31+,32+,33-,34-,37-,38-,39-,40-,43-,44-,45+,46+,47?/m0/s1.
What are the key properties of (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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?
(1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 887.85 g/mol, XLogP of 4.65, 0 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8Z,10E,14S,17S,18S,21S,22S,26R,29S,32Z,34E,38S,41S,42S,45S)-14,21,38,45-tetrahydroxy-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 10887500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).