sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione

C40H66BNaO16 — CID 51050628

IUPACsodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione
SMILESC[C@@H]1CC[C@@H]2O[C@]13O[B-]14O[C@H]3C(=O)O[C@H]([C@@H](C)O)CC(O)C(O)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@](O3)(O1)[C@@H](O4)C(=O)O[C@H]1C[C@@H](CCC[C@@H](O)C2(C)C)O[C@@H]1C.[Na+]
InChIInChI=1S/C40H66BO16.Na/c1-20-12-16-31-37(5,6)29(45)11-9-10-24-18-28(23(4)49-24)51-36(48)34-40-21(2)13-17-32(53-40)38(7,8)30(46)15-14-25(43)26(44)19-27(22(3)42)50-35(47)33-39(20,52-31)56-41(54-33,55-34)57-40;/h20-34,42-46H,9-19H2,1-8H3;/q-1;+1/t20-,21-,22-,23-,24-,25?,26?,27+,28+,29-,30+,31+,32+,33+,34+,39+,40+,41?;/m1./s1
InChIKeySKOGHBDCSHBIHC-VWXMITMGSA-N
MW836.75 g/mol
LogP-0.47
Rot. Bonds1

About sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione

sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione (PubChem CID 51050628) has the molecular formula C40H66BNaO16 and a molecular weight of 836.75 g/mol. Its IUPAC name is sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione.

Molecular Properties

Compound Namesodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione
PubChem CID51050628
Molecular FormulaC40H66BNaO16
Molecular Weight836.75 g/mol
Exact Mass836.43
IUPAC Namesodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione
SMILESC[C@@H]1CC[C@@H]2O[C@]13O[B-]14O[C@H]3C(=O)O[C@H]([C@@H](C)O)CC(O)C(O)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@](O3)(O1)[C@@H](O4)C(=O)O[C@H]1C[C@@H](CCC[C@@H](O)C2(C)C)O[C@@H]1C.[Na+]
InChIInChI=1S/C40H66BO16.Na/c1-20-12-16-31-37(5,6)29(45)11-9-10-24-18-28(23(4)49-24)51-36(48)34-40-21(2)13-17-32(53-40)38(7,8)30(46)15-14-25(43)26(44)19-27(22(3)42)50-35(47)33-39(20,52-31)56-41(54-33,55-34)57-40;/h20-34,42-46H,9-19H2,1-8H3;/q-1;+1/t20-,21-,22-,23-,24-,25?,26?,27+,28+,29-,30+,31+,32+,33+,34+,39+,40+,41?;/m1./s1
InChIKeySKOGHBDCSHBIHC-VWXMITMGSA-N
XLogP-0.47
TPSA218.36 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.75
LogP ≤ 5-0.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione?
The IUPAC name of sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione (CID 51050628) is sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione.
What is the SMILES notation for sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione?
The canonical SMILES for sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione is C[C@@H]1CC[C@@H]2O[C@]13O[B-]14O[C@H]3C(=O)O[C@H]([C@@H](C)O)CC(O)C(O)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@](O3)(O1)[C@@H](O4)C(=O)O[C@H]1C[C@@H](CCC[C@@H](O)C2(C)C)O[C@@H]1C.[Na+].
What is the InChIKey of sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione?
The InChIKey is SKOGHBDCSHBIHC-VWXMITMGSA-N. The full InChI is InChI=1S/C40H66BO16.Na/c1-20-12-16-31-37(5,6)29(45)11-9-10-24-18-28(23(4)49-24)51-36(48)34-40-21(2)13-17-32(53-40)38(7,8)30(46)15-14-25(43)26(44)19-27(22(3)42)50-35(47)33-39(20,52-31)56-41(54-33,55-34)57-40;/h20-34,42-46H,9-19H2,1-8H3;/q-1;+1/t20-,21-,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,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione?
sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione has a molecular weight of 836.75 g/mol, XLogP of -0.47, 1 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1R,2R,5S,11S,13S,16R,17R,21R,24S,25R,27R,31R,33S,36R)-7,8,11,31-tetrahydroxy-5-[(1R)-1-hydroxyethyl]-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracontane-3,22-dione is sourced from PubChem (CID 51050628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).