3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C26H37NO6S — CID 3621283

About 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3621283) has the molecular formula C26H37NO6S and a molecular weight of 491.65 g/mol. Its IUPAC name is 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 3621283
• Molecular Formula: C26H37NO6S
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.23
• IUPAC Name: 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc2c1CCCCCCCCCCC2
• InChI: InChI=1S/C26H37NO6S/c1-2-32-26(31)20-16-12-10-8-6-4-3-5-7-9-11-13-19(16)34-24(20)27-23(28)21-17-14-15-18(33-17)22(21)25(29)30/h17-18,21-22H,2-15H2,1H3,(H,27,28)(H,29,30)
• InChIKey: NVYIPSZLOYKJNT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3621283) is 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc2c1CCCCCCCCCCC2.

What is the InChIKey of 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is NVYIPSZLOYKJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6S/c1-2-32-26(31)20-16-12-10-8-6-4-3-5-7-9-11-13-19(16)34-24(20)27-23(28)21-17-14-15-18(33-17)22(21)25(29)30/h17-18,21-22H,2-15H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 491.65 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3621283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).