CID 173238603

C18H25KNaO21 — CID 173238603

IUPAC—
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H-].[K].[Na+]
InChIInChI=1S/3C6H8O7.K.Na.H/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;+1;-1
InChIKeyQRCLXJRHMPCZNJ-UHFFFAOYSA-N
MW639.47 g/mol
LogP-7.01
Rot. Bonds15

About CID 173238603

CID 173238603 (PubChem CID 173238603) has the molecular formula C18H25KNaO21 and a molecular weight of 639.47 g/mol.

Molecular Properties

Compound NameCID 173238603
PubChem CID173238603
Molecular FormulaC18H25KNaO21
Molecular Weight639.47 g/mol
Exact Mass639.04
IUPAC Name—
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H-].[K].[Na+]
InChIInChI=1S/3C6H8O7.K.Na.H/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;+1;-1
InChIKeyQRCLXJRHMPCZNJ-UHFFFAOYSA-N
XLogP-7.01
TPSA396.39 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.47
LogP ≤ 5-7.01
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173238603?
The IUPAC name of CID 173238603 (CID 173238603) is not available.
What is the SMILES notation for CID 173238603?
The canonical SMILES for CID 173238603 is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[H-].[K].[Na+].
What is the InChIKey of CID 173238603?
The InChIKey is QRCLXJRHMPCZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O7.K.Na.H/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;;;+1;-1.
What are the key properties of CID 173238603?
CID 173238603 has a molecular weight of 639.47 g/mol, XLogP of -7.01, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173238603 is sourced from PubChem (CID 173238603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).