(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C26H44N2O6S — CID 169247017

IUPAC(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2CC(C)(C)/C=C\CS[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
InChIInChI=1S/C26H44N2O6S/c1-14(2)10-15-6-8-33-22-16(11-15)13-27-18(22)24(32)28-17-12-26(3,4)7-5-9-35-25-21(31)19(29)20(30)23(17)34-25/h5,7,14-23,25,27,29-31H,6,8-13H2,1-4H3,(H,28,32)/b7-5-/t15-,16-,17+,18-,19-,20+,21+,22+,23+,25+/m0/s1
InChIKeyOCXFJSRIEHOMAH-AIFVCIIDSA-N
MW512.71 g/mol
LogP1.43
Rot. Bonds4

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169247017) has the molecular formula C26H44N2O6S and a molecular weight of 512.71 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID169247017
Molecular FormulaC26H44N2O6S
Molecular Weight512.71 g/mol
Exact Mass512.29
IUPAC Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]2CC(C)(C)/C=C\CS[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
InChIInChI=1S/C26H44N2O6S/c1-14(2)10-15-6-8-33-22-16(11-15)13-27-18(22)24(32)28-17-12-26(3,4)7-5-9-35-25-21(31)19(29)20(30)23(17)34-25/h5,7,14-23,25,27,29-31H,6,8-13H2,1-4H3,(H,28,32)/b7-5-/t15-,16-,17+,18-,19-,20+,21+,22+,23+,25+/m0/s1
InChIKeyOCXFJSRIEHOMAH-AIFVCIIDSA-N
XLogP1.43
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.71
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169247017) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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]2CC(C)(C)/C=C\CS[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,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is OCXFJSRIEHOMAH-AIFVCIIDSA-N. The full InChI is InChI=1S/C26H44N2O6S/c1-14(2)10-15-6-8-33-22-16(11-15)13-27-18(22)24(32)28-17-12-26(3,4)7-5-9-35-25-21(31)19(29)20(30)23(17)34-25/h5,7,14-23,25,27,29-31H,6,8-13H2,1-4H3,(H,28,32)/b7-5-/t15-,16-,17+,18-,19-,20+,21+,22+,23+,25+/m0/s1.
What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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 512.71 g/mol, XLogP of 1.43, 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-[(1R,4Z,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-6,6-dimethyl-13-oxa-2-thiabicyclo[7.3.1]tridec-4-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 169247017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).