1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C19H23NO8 — CID 87539525

IUPAC1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C6H8O7/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8,10,13-15H,5-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZYTNUNICZBESHS-UHFFFAOYSA-N
MW393.39 g/mol
LogP-1.16
Rot. Bonds5

About 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 87539525) has the molecular formula C19H23NO8 and a molecular weight of 393.39 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID87539525
Molecular FormulaC19H23NO8
Molecular Weight393.39 g/mol
Exact Mass393.14
IUPAC Name1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1
InChIInChI=1S/C13H15NO.C6H8O7/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8,10,13-15H,5-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZYTNUNICZBESHS-UHFFFAOYSA-N
XLogP-1.16
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 5-1.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 87539525) is 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCC2NC=c3ccccc3=C2C1.
What is the InChIKey of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZYTNUNICZBESHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C6H8O7/c15-10-5-6-13-12(7-10)11-4-2-1-3-9(11)8-14-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,8,10,13-15H,5-7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 393.39 g/mol, XLogP of -1.16, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydrophenanthridin-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87539525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).