[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate

C29H36N2O8 — CID 129211467

About [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate

[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 129211467) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
• PubChem CID: 129211467
• Molecular Formula: C29H36N2O8
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.25
• IUPAC Name: [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
• InChI: InChI=1S/C29H36N2O8/c1-15(31-25(32)19-7-5-13-30-19)26(33)37-16(2)27(34)38-21-10-12-29(35)18-6-4-11-28(29)22-17(14-18)8-9-20(36-3)23(22)39-24(21)28/h8-10,15-16,18-19,24,30,35H,4-7,11-14H2,1-3H3,(H,31,32)/t15-,16-,18-,19-,24+,28+,29-/m0/s1
• InChIKey: ZOZPRDOJGWLTTH-SQWJAVBRSA-N
• XLogP: 1.80
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?

The IUPAC name of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (CID 129211467) is [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate.

What is the SMILES notation for [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?

The canonical SMILES for [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.

What is the InChIKey of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?

The InChIKey is ZOZPRDOJGWLTTH-SQWJAVBRSA-N. The full InChI is InChI=1S/C29H36N2O8/c1-15(31-25(32)19-7-5-13-30-19)26(33)37-16(2)27(34)38-21-10-12-29(35)18-6-4-11-28(29)22-17(14-18)8-9-20(36-3)23(22)39-24(21)28/h8-10,15-16,18-19,24,30,35H,4-7,11-14H2,1-3H3,(H,31,32)/t15-,16-,18-,19-,24+,28+,29-/m0/s1.

What are the key properties of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?

[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 540.61 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 129211467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).