(5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

C26H25NO8 — CID 10743306

IUPAC(5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESCc1ccc(N2C3=C(C(=O)[C@H](O)[C@@H](CO)O3)C(c3ccccc3)C3=C2O[C@H](CO)[C@@H](O)C3=O)cc1
InChIInChI=1S/C26H25NO8/c1-13-7-9-15(10-8-13)27-25-19(23(32)21(30)16(11-28)34-25)18(14-5-3-2-4-6-14)20-24(33)22(31)17(12-29)35-26(20)27/h2-10,16-18,21-22,28-31H,11-12H2,1H3/t16-,17-,21-,22-/m1/s1
InChIKeyJHMCBJHJYIQXIH-XWOARTFESA-N
MW479.49 g/mol
LogP0.66
Rot. Bonds4

About (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione

(5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (PubChem CID 10743306) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.

Molecular Properties

Compound Name(5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
PubChem CID10743306
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name(5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
SMILESCc1ccc(N2C3=C(C(=O)[C@H](O)[C@@H](CO)O3)C(c3ccccc3)C3=C2O[C@H](CO)[C@@H](O)C3=O)cc1
InChIInChI=1S/C26H25NO8/c1-13-7-9-15(10-8-13)27-25-19(23(32)21(30)16(11-28)34-25)18(14-5-3-2-4-6-14)20-24(33)22(31)17(12-29)35-26(20)27/h2-10,16-18,21-22,28-31H,11-12H2,1H3/t16-,17-,21-,22-/m1/s1
InChIKeyJHMCBJHJYIQXIH-XWOARTFESA-N
XLogP0.66
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The IUPAC name of (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione (CID 10743306) is (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione.
What is the SMILES notation for (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The canonical SMILES for (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is Cc1ccc(N2C3=C(C(=O)[C@H](O)[C@@H](CO)O3)C(c3ccccc3)C3=C2O[C@H](CO)[C@@H](O)C3=O)cc1.
What is the InChIKey of (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
The InChIKey is JHMCBJHJYIQXIH-XWOARTFESA-N. The full InChI is InChI=1S/C26H25NO8/c1-13-7-9-15(10-8-13)27-25-19(23(32)21(30)16(11-28)34-25)18(14-5-3-2-4-6-14)20-24(33)22(31)17(12-29)35-26(20)27/h2-10,16-18,21-22,28-31H,11-12H2,1H3/t16-,17-,21-,22-/m1/s1.
What are the key properties of (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione?
(5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione has a molecular weight of 479.49 g/mol, XLogP of 0.66, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,12R,13R)-6,12-dihydroxy-5,13-bis(hydroxymethyl)-2-(4-methylphenyl)-9-phenyl-4,14-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione is sourced from PubChem (CID 10743306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).