sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione

C40H60BNaO14 — CID 165363590

IUPACsodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione
SMILESCC1CC[C@@H]2OC13O[B-]14O[C@H]3C(=O)O[C@H]3C[C@@H](/C=C/C[C@@H](O)C(C)(C)[C@@H]5CC[C@@H](C)[C@](O5)(O1)[C@@H](O4)C(=O)O[C@H]1C[C@@H](/C=C/C[C@@H](O)C2(C)C)O[C@@H]1C)O[C@@H]3C.[Na+]
InChIInChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22?,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40?,41?;/m1./s1
InChIKeyGEIYDRPAWIMINR-MKGAGYSFSA-N
MW798.71 g/mol
LogP1.15
Rot. Bonds

About sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione

sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione (PubChem CID 165363590) has the molecular formula C40H60BNaO14 and a molecular weight of 798.71 g/mol. Its IUPAC name is sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione.

Molecular Properties

Compound Namesodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione
PubChem CID165363590
Molecular FormulaC40H60BNaO14
Molecular Weight798.71 g/mol
Exact Mass798.40
IUPAC Namesodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione
SMILESCC1CC[C@@H]2OC13O[B-]14O[C@H]3C(=O)O[C@H]3C[C@@H](/C=C/C[C@@H](O)C(C)(C)[C@@H]5CC[C@@H](C)[C@](O5)(O1)[C@@H](O4)C(=O)O[C@H]1C[C@@H](/C=C/C[C@@H](O)C2(C)C)O[C@@H]1C)O[C@@H]3C.[Na+]
InChIInChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22?,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40?,41?;/m1./s1
InChIKeyGEIYDRPAWIMINR-MKGAGYSFSA-N
XLogP1.15
TPSA166.90 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.71
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione?
The IUPAC name of sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione (CID 165363590) is sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione.
What is the SMILES notation for sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione?
The canonical SMILES for sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione is CC1CC[C@@H]2OC13O[B-]14O[C@H]3C(=O)O[C@H]3C[C@@H](/C=C/C[C@@H](O)C(C)(C)[C@@H]5CC[C@@H](C)[C@](O5)(O1)[C@@H](O4)C(=O)O[C@H]1C[C@@H](/C=C/C[C@@H](O)C2(C)C)O[C@@H]1C)O[C@@H]3C.[Na+].
What is the InChIKey of sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione?
The InChIKey is GEIYDRPAWIMINR-MKGAGYSFSA-N. The full InChI is InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22?,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40?,41?;/m1./s1.
What are the key properties of sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione?
sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione has a molecular weight of 798.71 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R,2R,5S,6R,8S,9E,12R,14S,17R,22R,25S,26R,28S,29E,32R,34S,37R)-12,32-dihydroxy-6,13,13,17,26,33,33,37-octamethyl-4,7,19,21,24,27,38,39,41,42-decaoxa-20-boranuidaoctacyclo[18.17.1.11,34.12,20.15,8.114,18.125,28.018,22]tritetraconta-9,29-diene-3,23-dione is sourced from PubChem (CID 165363590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).