[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate

C24H29NO7 — CID 129211451

About [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate

[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate (PubChem CID 129211451) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate
• PubChem CID: 129211451
• Molecular Formula: C24H29NO7
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.19
• IUPAC Name: [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](C)NC(=O)[C@H](C)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
• InChI: InChI=1S/C24H29NO7/c1-12(25-21(27)13(2)26)22(28)31-17-8-10-24(29)15-5-4-9-23(24)18-14(11-15)6-7-16(30-3)19(18)32-20(17)23/h6-8,12-13,15,20,26,29H,4-5,9-11H2,1-3H3,(H,25,27)/t12-,13-,15-,20+,23+,24-/m0/s1
• InChIKey: IAZXQNMHZKSPCR-YYRVGEKNSA-N
• XLogP: 1.50
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

The IUPAC name of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate (CID 129211451) is [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate.

What is the SMILES notation for [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

The canonical SMILES for [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](C)NC(=O)[C@H](C)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.

What is the InChIKey of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

The InChIKey is IAZXQNMHZKSPCR-YYRVGEKNSA-N. The full InChI is InChI=1S/C24H29NO7/c1-12(25-21(27)13(2)26)22(28)31-17-8-10-24(29)15-5-4-9-23(24)18-14(11-15)6-7-16(30-3)19(18)32-20(17)23/h6-8,12-13,15,20,26,29H,4-5,9-11H2,1-3H3,(H,25,27)/t12-,13-,15-,20+,23+,24-/m0/s1.

What are the key properties of [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate has a molecular weight of 443.50 g/mol, XLogP of 1.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]propanoate is sourced from PubChem (CID 129211451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).