undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate

C40H43Na11O38 — CID 170920375

IUPACundecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate
SMILESO=CC(OCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C(COC1OC(COC2OC(COCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C2OCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C1OCC(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H54O38.11Na/c41-1-16(65-6-21(44)45)31(67-8-23(48)49)32(68-9-24(50)51)17(66-7-22(46)47)3-75-39-38(74-15-30(62)63)36(72-13-28(58)59)34(70-11-26(54)55)19(78-39)4-76-40-37(73-14-29(60)61)35(71-12-27(56)57)33(69-10-25(52)53)18(77-40)2-64-5-20(42)43;;;;;;;;;;;/h1,16-19,31-40H,2-15H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);;;;;;;;;;;/q;11*+1/p-11
InChIKeyKDXCPNPEGAWIRC-UHFFFAOYSA-C
MW1384.64 g/mol
LogP-54.17
Rot. Bonds44

About undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate

undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate (PubChem CID 170920375) has the molecular formula C40H43Na11O38 and a molecular weight of 1384.64 g/mol. Its IUPAC name is undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate.

Molecular Properties

Compound Nameundecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate
PubChem CID170920375
Molecular FormulaC40H43Na11O38
Molecular Weight1384.64 g/mol
Exact Mass1384.03
IUPAC Nameundecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate
SMILESO=CC(OCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C(COC1OC(COC2OC(COCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C2OCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C1OCC(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H54O38.11Na/c41-1-16(65-6-21(44)45)31(67-8-23(48)49)32(68-9-24(50)51)17(66-7-22(46)47)3-75-39-38(74-15-30(62)63)36(72-13-28(58)59)34(70-11-26(54)55)19(78-39)4-76-40-37(73-14-29(60)61)35(71-12-27(56)57)33(69-10-25(52)53)18(77-40)2-64-5-20(42)43;;;;;;;;;;;/h1,16-19,31-40H,2-15H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);;;;;;;;;;;/q;11*+1/p-11
InChIKeyKDXCPNPEGAWIRC-UHFFFAOYSA-C
XLogP-54.17
TPSA596.95 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.64
LogP ≤ 5-54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate?
The IUPAC name of undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate (CID 170920375) is undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate.
What is the SMILES notation for undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate?
The canonical SMILES for undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate is O=CC(OCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C(COC1OC(COC2OC(COCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C2OCC(=O)[O-])C(OCC(=O)[O-])C(OCC(=O)[O-])C1OCC(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate?
The InChIKey is KDXCPNPEGAWIRC-UHFFFAOYSA-C. The full InChI is InChI=1S/C40H54O38.11Na/c41-1-16(65-6-21(44)45)31(67-8-23(48)49)32(68-9-24(50)51)17(66-7-22(46)47)3-75-39-38(74-15-30(62)63)36(72-13-28(58)59)34(70-11-26(54)55)19(78-39)4-76-40-37(73-14-29(60)61)35(71-12-27(56)57)33(69-10-25(52)53)18(77-40)2-64-5-20(42)43;;;;;;;;;;;/h1,16-19,31-40H,2-15H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);;;;;;;;;;;/q;11*+1/p-11.
What are the key properties of undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate?
undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate has a molecular weight of 1384.64 g/mol, XLogP of -54.17, 44 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for undecasodium;2-[[3,4,5-tris(carboxylatomethoxy)-6-[[3,4,5-tris(carboxylatomethoxy)-6-[2,3,4,5-tetrakis(carboxylatomethoxy)-6-oxohexoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]acetate is sourced from PubChem (CID 170920375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).