(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid

C28H49NO7 — CID 70289570

IUPAC(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CN1C(=O)CC2OCC[C@@]21C(=O)O
InChIInChI=1S/C28H49NO7/c1-22(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-26(32)36-23(21-30)20-29-25(31)19-24-28(29,27(33)34)17-18-35-24/h22-24,30H,3-21H2,1-2H3,(H,33,34)/t23?,24?,28-/m0/s1
InChIKeyAJEYFLAVSILWMD-ZWGPAORLSA-N
MW511.70 g/mol
LogP4.85
Rot. Bonds20

About (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid

(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid (PubChem CID 70289570) has the molecular formula C28H49NO7 and a molecular weight of 511.70 g/mol. Its IUPAC name is (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid
PubChem CID70289570
Molecular FormulaC28H49NO7
Molecular Weight511.70 g/mol
Exact Mass511.35
IUPAC Name(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CN1C(=O)CC2OCC[C@@]21C(=O)O
InChIInChI=1S/C28H49NO7/c1-22(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-26(32)36-23(21-30)20-29-25(31)19-24-28(29,27(33)34)17-18-35-24/h22-24,30H,3-21H2,1-2H3,(H,33,34)/t23?,24?,28-/m0/s1
InChIKeyAJEYFLAVSILWMD-ZWGPAORLSA-N
XLogP4.85
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.70
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid (CID 70289570) is (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid is CC(C)CCCCCCCCCCCCCCC(=O)OC(CO)CN1C(=O)CC2OCC[C@@]21C(=O)O.
What is the InChIKey of (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid?
The InChIKey is AJEYFLAVSILWMD-ZWGPAORLSA-N. The full InChI is InChI=1S/C28H49NO7/c1-22(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-26(32)36-23(21-30)20-29-25(31)19-24-28(29,27(33)34)17-18-35-24/h22-24,30H,3-21H2,1-2H3,(H,33,34)/t23?,24?,28-/m0/s1.
What are the key properties of (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid?
(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid has a molecular weight of 511.70 g/mol, XLogP of 4.85, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 70289570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).