(2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid

C25H32N2O7 — CID 145322983

About (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid

(2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid (PubChem CID 145322983) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid
• PubChem CID: 145322983
• Molecular Formula: C25H32N2O7
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.22
• IUPAC Name: (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid
• SMILES: Cc1ccc(O)c2c1C13CCN(C)C(C)C1(O)CC=C(CC(=O)CC[C@H](NC=O)C(=O)O)C3O2
• InChI: InChI=1S/C25H32N2O7/c1-14-4-7-19(30)21-20(14)24-10-11-27(3)15(2)25(24,33)9-8-16(22(24)34-21)12-17(29)5-6-18(23(31)32)26-13-28/h4,7-8,13,15,18,22,30,33H,5-6,9-12H2,1-3H3,(H,26,28)(H,31,32)/t15?,18-,22?,24?,25?/m0/s1
• InChIKey: XSEHEYUMHVJNSD-ZACVYUCJSA-N
• XLogP: 1.42
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid?

The IUPAC name of (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid (CID 145322983) is (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid.

What is the SMILES notation for (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid?

The canonical SMILES for (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid is Cc1ccc(O)c2c1C13CCN(C)C(C)C1(O)CC=C(CC(=O)CC[C@H](NC=O)C(=O)O)C3O2.

What is the InChIKey of (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid?

The InChIKey is XSEHEYUMHVJNSD-ZACVYUCJSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-14-4-7-19(30)21-20(14)24-10-11-27(3)15(2)25(24,33)9-8-16(22(24)34-21)12-17(29)5-6-18(23(31)32)26-13-28/h4,7-8,13,15,18,22,30,33H,5-6,9-12H2,1-3H3,(H,26,28)(H,31,32)/t15?,18-,22?,24?,25?/m0/s1.

What are the key properties of (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid?

(2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid has a molecular weight of 472.54 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)-2-formamido-5-oxohexanoic acid is sourced from PubChem (CID 145322983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).