N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C25H41N3O7S — CID 170361754

About N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 170361754) has the molecular formula C25H41N3O7S and a molecular weight of 527.68 g/mol. Its IUPAC name is N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

• Compound Name: N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 170361754
• Molecular Formula: C25H41N3O7S
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• SMILES: O=C(N[C@@H]1C/C=C\CC(CN2CCOCC2)SC2OC1C(O)C(O)C2O)C1NCC2CCCCOC21
• InChI: InChI=1S/C25H41N3O7S/c29-19-20(30)23-17(27-24(32)18-22-15(13-26-18)5-3-4-10-34-22)7-2-1-6-16(36-25(35-23)21(19)31)14-28-8-11-33-12-9-28/h1-2,15-23,25-26,29-31H,3-14H2,(H,27,32)/b2-1-/t15?,16?,17-,18?,19?,20?,21?,22?,23?,25?/m1/s1
• InChIKey: OWTPQGBABOGNLJ-NONISDBMSA-N
• XLogP: -0.78
• TPSA: 132.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The IUPAC name of N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 170361754) is N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

What is the SMILES notation for N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The canonical SMILES for N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is O=C(N[C@@H]1C/C=C\CC(CN2CCOCC2)SC2OC1C(O)C(O)C2O)C1NCC2CCCCOC21.

What is the InChIKey of N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The InChIKey is OWTPQGBABOGNLJ-NONISDBMSA-N. The full InChI is InChI=1S/C25H41N3O7S/c29-19-20(30)23-17(27-24(32)18-22-15(13-26-18)5-3-4-10-34-22)7-2-1-6-16(36-25(35-23)21(19)31)14-28-8-11-33-12-9-28/h1-2,15-23,25-26,29-31H,3-14H2,(H,27,32)/b2-1-/t15?,16?,17-,18?,19?,20?,21?,22?,23?,25?/m1/s1.

What are the key properties of N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 527.68 g/mol, XLogP of -0.78, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z,8R)-10,11,12-trihydroxy-3-(morpholin-4-ylmethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 170361754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).