(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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

C32H45N5O6S — CID 169247130

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 169247130) has the molecular formula C32H45N5O6S and a molecular weight of 627.81 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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: 169247130
• Molecular Formula: C32H45N5O6S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.31
• IUPAC Name: (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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: CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2C/C=C\C[C@@H](c3cn(-c4ccccc4)nn3)S[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
• InChI: InChI=1S/C32H45N5O6S/c1-18(2)14-19-12-13-42-29-20(15-19)16-33-25(29)31(41)34-22-10-6-7-11-24(44-32-28(40)26(38)27(39)30(22)43-32)23-17-37(36-35-23)21-8-4-3-5-9-21/h3-9,17-20,22,24-30,32-33,38-40H,10-16H2,1-2H3,(H,34,41)/b7-6-/t19-,20-,22+,24-,25-,26-,27+,28+,29+,30+,32+/m0/s1
• InChIKey: HQRDPTGBUFEXMG-VCMDIDBBSA-N
• XLogP: 2.11
• TPSA: 150.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 169247130) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2C/C=C\C[C@@H](c3cn(-c4ccccc4)nn3)S[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1.

What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 HQRDPTGBUFEXMG-VCMDIDBBSA-N. The full InChI is InChI=1S/C32H45N5O6S/c1-18(2)14-19-12-13-42-29-20(15-19)16-33-25(29)31(41)34-22-10-6-7-11-24(44-32-28(40)26(38)27(39)30(22)43-32)23-17-37(36-35-23)21-8-4-3-5-9-21/h3-9,17-20,22,24-30,32-33,38-40H,10-16H2,1-2H3,(H,34,41)/b7-6-/t19-,20-,22+,24-,25-,26-,27+,28+,29+,30+,32+/m0/s1.

What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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?

(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 627.81 g/mol, XLogP of 2.11, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3S,5Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(1-phenyltriazol-4-yl)-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 169247130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).