[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate

C26H31NO9 — CID 129184802

About [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate

[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate (PubChem CID 129184802) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate.

Molecular Properties

• Compound Name: [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
• PubChem CID: 129184802
• Molecular Formula: C26H31NO9
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.20
• IUPAC Name: [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
• SMILES: C[C@H](O)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3
• InChI: InChI=1S/C26H31NO9/c1-13(28)23(31)27-11-8-19(30)34-14(2)24(32)35-18-7-10-26(33)16-4-3-9-25(26)20-15(12-16)5-6-17(29)21(20)36-22(18)25/h5-7,13-14,16,22,28-29,33H,3-4,8-12H2,1-2H3,(H,27,31)/t13-,14-,16+,22-,25-,26+/m0/s1
• InChIKey: QZPQARAAMIUAGY-OWRCDJNXSA-N
• XLogP: 1.13
• TPSA: 151.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate?

The IUPAC name of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate (CID 129184802) is [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate.

What is the SMILES notation for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate?

The canonical SMILES for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate is C[C@H](O)C(=O)NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3.

What is the InChIKey of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate?

The InChIKey is QZPQARAAMIUAGY-OWRCDJNXSA-N. The full InChI is InChI=1S/C26H31NO9/c1-13(28)23(31)27-11-8-19(30)34-14(2)24(32)35-18-7-10-26(33)16-4-3-9-25(26)20-15(12-16)5-6-17(29)21(20)36-22(18)25/h5-7,13-14,16,22,28-29,33H,3-4,8-12H2,1-2H3,(H,27,31)/t13-,14-,16+,22-,25-,26+/m0/s1.

What are the key properties of [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate?

[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate has a molecular weight of 501.53 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate is sourced from PubChem (CID 129184802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).