(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C27H46N2O6S — CID 169247227

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169247227) has the molecular formula C27H46N2O6S and a molecular weight of 526.74 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

• Compound Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• PubChem CID: 169247227
• Molecular Formula: C27H46N2O6S
• Molecular Weight: 526.74 g/mol
• Exact Mass: 526.31
• IUPAC Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
• SMILES: CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2C3OC(SCCCC/C=C\[C@H]2C)C(O)C(O)C3O)C1
• InChI: InChI=1S/C27H46N2O6S/c1-15(2)12-17-9-10-34-24-18(13-17)14-28-20(24)26(33)29-19-16(3)8-6-4-5-7-11-36-27-23(32)21(30)22(31)25(19)35-27/h6,8,15-25,27-28,30-32H,4-5,7,9-14H2,1-3H3,(H,29,33)/b8-6-/t16-,17+,18+,19-,20+,21?,22?,23?,24-,25?,27?/m1/s1
• InChIKey: PWPKQWDPJKZYOL-FNMRWOIJSA-N
• XLogP: 1.82
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.74
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169247227) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

What is the SMILES notation for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The canonical SMILES for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2C3OC(SCCCC/C=C\[C@H]2C)C(O)C(O)C3O)C1.

What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

The InChIKey is PWPKQWDPJKZYOL-FNMRWOIJSA-N. The full InChI is InChI=1S/C27H46N2O6S/c1-15(2)12-17-9-10-34-24-18(13-17)14-28-20(24)26(33)29-19-16(3)8-6-4-5-7-11-36-27-23(32)21(30)22(31)25(19)35-27/h6,8,15-25,27-28,30-32H,4-5,7,9-14H2,1-3H3,(H,29,33)/b8-6-/t16-,17+,18+,19-,20+,21?,22?,23?,24-,25?,27?/m1/s1.

What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 526.74 g/mol, XLogP of 1.82, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(7E,9R,10R)-12,13,14-trihydroxy-9-methyl-15-oxa-2-thiabicyclo[9.3.1]pentadec-7-en-10-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 169247227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).