(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C25H41FN2O6S — CID 169247095

IUPAC(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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]2C/C=C\C[C@@H](F)CS[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
InChIInChI=1S/C25H41FN2O6S/c1-13(2)9-14-7-8-33-22-15(10-14)11-27-18(22)24(32)28-17-6-4-3-5-16(26)12-35-25-21(31)19(29)20(30)23(17)34-25/h3-4,13-23,25,27,29-31H,5-12H2,1-2H3,(H,28,32)/b4-3-/t14-,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+/m0/s1
InChIKeyDPENFNFFKCAUPJ-JRKUJMGXSA-N
MW516.68 g/mol
LogP1.13
Rot. Bonds4

About (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 169247095) has the molecular formula C25H41FN2O6S and a molecular weight of 516.68 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID169247095
Molecular FormulaC25H41FN2O6S
Molecular Weight516.68 g/mol
Exact Mass516.27
IUPAC Name(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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]2C/C=C\C[C@@H](F)CS[C@H]3O[C@H]2[C@H](O)[C@H](O)[C@H]3O)C1
InChIInChI=1S/C25H41FN2O6S/c1-13(2)9-14-7-8-33-22-15(10-14)11-27-18(22)24(32)28-17-6-4-3-5-16(26)12-35-25-21(31)19(29)20(30)23(17)34-25/h3-4,13-23,25,27,29-31H,5-12H2,1-2H3,(H,28,32)/b4-3-/t14-,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+/m0/s1
InChIKeyDPENFNFFKCAUPJ-JRKUJMGXSA-N
XLogP1.13
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 51.13
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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 169247095) is (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-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](F)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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is DPENFNFFKCAUPJ-JRKUJMGXSA-N. The full InChI is InChI=1S/C25H41FN2O6S/c1-13(2)9-14-7-8-33-22-15(10-14)11-27-18(22)24(32)28-17-6-4-3-5-16(26)12-35-25-21(31)19(29)20(30)23(17)34-25/h3-4,13-23,25,27,29-31H,5-12H2,1-2H3,(H,28,32)/b4-3-/t14-,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+/m0/s1.
What are the key properties of (4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(4S,5aS,8S,8aR)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 516.68 g/mol, XLogP of 1.13, 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)-N-[(1R,4R,6Z,9R,10R,11R,12S,13R)-4-fluoro-11,12,13-trihydroxy-14-oxa-2-thiabicyclo[8.3.1]tetradec-6-en-9-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 169247095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).