[(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate

C35H40N2O9 — CID 129183908

About [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate

[(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate (PubChem CID 129183908) has the molecular formula C35H40N2O9 and a molecular weight of 632.71 g/mol. Its IUPAC name is [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate
• PubChem CID: 129183908
• Molecular Formula: C35H40N2O9
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.27
• IUPAC Name: [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314
• InChI: InChI=1S/C35H40N2O9/c1-18-13-15-34-27-23-11-12-25(43-5)29(27)46-30(34)26(14-16-35(34,42)24(18)17-23)45-33(41)20(3)44-32(40)19(2)36-31(39)28(37-21(4)38)22-9-7-6-8-10-22/h6-12,14,18-20,24,28,30,42H,13,15-17H2,1-5H3,(H,36,39)(H,37,38)/t18?,19-,20-,24-,28-,30-,34-,35+/m0/s1
• InChIKey: VJDHEXQBRSAODP-VEOGXBLCSA-N
• XLogP: 3.17
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate?

The IUPAC name of [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate (CID 129183908) is [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate.

What is the SMILES notation for [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate?

The canonical SMILES for [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314.

What is the InChIKey of [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate?

The InChIKey is VJDHEXQBRSAODP-VEOGXBLCSA-N. The full InChI is InChI=1S/C35H40N2O9/c1-18-13-15-34-27-23-11-12-25(43-5)29(27)46-30(34)26(14-16-35(34,42)24(18)17-23)45-33(41)20(3)44-32(40)19(2)36-31(39)28(37-21(4)38)22-9-7-6-8-10-22/h6-12,14,18-20,24,28,30,42H,13,15-17H2,1-5H3,(H,36,39)(H,37,38)/t18?,19-,20-,24-,28-,30-,34-,35+/m0/s1.

What are the key properties of [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate?

[(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate has a molecular weight of 632.71 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-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)-2-acetamido-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 129183908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).