(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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

C25H42N2O7 — CID 176508674

IUPAC(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2[C@H]3O[C@H](OCC/C=C\[C@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1
InChIInChI=1S/C25H42N2O7/c1-13(2)10-15-7-9-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-8-33-25-21(30)19(28)20(29)23(17)34-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25+/m1/s1
InChIKeyUORRPMFGOXZTOE-HXXHCSKISA-N
MW482.62 g/mol
LogP0.32
Rot. Bonds4

About (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 176508674) has the molecular formula C25H42N2O7 and a molecular weight of 482.62 g/mol. Its IUPAC name is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 CID176508674
Molecular FormulaC25H42N2O7
Molecular Weight482.62 g/mol
Exact Mass482.30
IUPAC Name(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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
SMILESCC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@H]2[C@H]3O[C@H](OCC/C=C\[C@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1
InChIInChI=1S/C25H42N2O7/c1-13(2)10-15-7-9-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-8-33-25-21(30)19(28)20(29)23(17)34-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25+/m1/s1
InChIKeyUORRPMFGOXZTOE-HXXHCSKISA-N
XLogP0.32
TPSA129.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 50.32
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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 176508674) is (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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]2[C@H]3O[C@H](OCC/C=C\[C@H]2C)[C@H](O)[C@@H](O)[C@H]3O)C1.
What is the InChIKey of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 UORRPMFGOXZTOE-HXXHCSKISA-N. The full InChI is InChI=1S/C25H42N2O7/c1-13(2)10-15-7-9-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-8-33-25-21(30)19(28)20(29)23(17)34-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25+/m1/s1.
What are the key properties of (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 482.62 g/mol, XLogP of 0.32, 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-[(1S,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-2,13-dioxabicyclo[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 176508674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).