sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate

C38H49NaO26 — CID 74085479

IUPACsodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate
SMILESO=C([O-])COC1C2OC3COC1C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3O2.[Na+]
InChIInChI=1S/C38H50O26.Na/c39-14(40)7-52-32-31-25-13(6-51-31)58-38(32)64-24-12-5-50-30(24)19(45)36(57-12)62-22-10-3-48-28(22)17(43)34(55-10)60-20-8-1-46-26(20)15(41)33(53-8)59-21-9-2-47-27(21)16(42)35(54-9)61-23-11-4-49-29(23)18(44)37(56-11)63-25;/h8-13,15-38,41-45H,1-7H2,(H,39,40);/q;+1/p-1
InChIKeyOSULLSCVVAENFL-UHFFFAOYSA-M
MW944.77 g/mol
LogP-11.00
Rot. Bonds3

About sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate

sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate (PubChem CID 74085479) has the molecular formula C38H49NaO26 and a molecular weight of 944.77 g/mol. Its IUPAC name is sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate.

Molecular Properties

Compound Namesodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate
PubChem CID74085479
Molecular FormulaC38H49NaO26
Molecular Weight944.77 g/mol
Exact Mass944.24
IUPAC Namesodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate
SMILESO=C([O-])COC1C2OC3COC1C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3O2.[Na+]
InChIInChI=1S/C38H50O26.Na/c39-14(40)7-52-32-31-25-13(6-51-31)58-38(32)64-24-12-5-50-30(24)19(45)36(57-12)62-22-10-3-48-28(22)17(43)34(55-10)60-20-8-1-46-26(20)15(41)33(53-8)59-21-9-2-47-27(21)16(42)35(54-9)61-23-11-4-49-29(23)18(44)37(56-11)63-25;/h8-13,15-38,41-45H,1-7H2,(H,39,40);/q;+1/p-1
InChIKeyOSULLSCVVAENFL-UHFFFAOYSA-M
XLogP-11.00
TPSA316.65 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.77
LogP ≤ 5-11.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate?
The IUPAC name of sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate (CID 74085479) is sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate.
What is the SMILES notation for sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate?
The canonical SMILES for sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate is O=C([O-])COC1C2OC3COC1C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3OC1OC3COC(C1O)C3O2.[Na+].
What is the InChIKey of sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate?
The InChIKey is OSULLSCVVAENFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H50O26.Na/c39-14(40)7-52-32-31-25-13(6-51-31)58-38(32)64-24-12-5-50-30(24)19(45)36(57-12)62-22-10-3-48-28(22)17(43)34(55-10)60-20-8-1-46-26(20)15(41)33(53-8)59-21-9-2-47-27(21)16(42)35(54-9)61-23-11-4-49-29(23)18(44)37(56-11)63-25;/h8-13,15-38,41-45H,1-7H2,(H,39,40);/q;+1/p-1.
What are the key properties of sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate?
sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate has a molecular weight of 944.77 g/mol, XLogP of -11.00, 3 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(50,51,52,53,54-pentahydroxy-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48-octadecaoxatridecacyclo[42.4.1.14,9.112,17.120,25.128,33.136,41.02,46.06,10.014,18.022,26.030,34.038,42]tetrapentacontan-49-yl)oxy]acetate is sourced from PubChem (CID 74085479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).