[(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-(4-methylpentanoylamino)propanoyloxy]propanoate

C29H37NO8 — CID 129184880

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-(4-methylpentanoylamino)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-(4-methylpentanoylamino)propanoyloxy]propanoate (PubChem CID 129184880) has the molecular formula C29H37NO8 and a molecular weight of 527.61 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-(4-methylpentanoylamino)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-(4-methylpentanoylamino)propanoyloxy]propanoate
• PubChem CID: 129184880
• Molecular Formula: C29H37NO8
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• 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-(4-methylpentanoylamino)propanoyloxy]propanoate
• SMILES: CC(C)CCC(=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/C29H37NO8/c1-16(2)6-9-22(32)30-14-11-23(33)36-17(3)27(34)37-21-10-13-29(35)19-5-4-12-28(29)24-18(15-19)7-8-20(31)25(24)38-26(21)28/h7-8,10,16-17,19,26,31,35H,4-6,9,11-15H2,1-3H3,(H,30,32)/t17-,19+,26-,28-,29+/m0/s1
• InChIKey: CEBJFMVOCMWQML-IRQKQKMMSA-N
• XLogP: 3.18
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4-methylpentanoylamino)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-(4-methylpentanoylamino)propanoyloxy]propanoate (CID 129184880) 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-(4-methylpentanoylamino)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-(4-methylpentanoylamino)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-(4-methylpentanoylamino)propanoyloxy]propanoate is CC(C)CCC(=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-(4-methylpentanoylamino)propanoyloxy]propanoate?

The InChIKey is CEBJFMVOCMWQML-IRQKQKMMSA-N. The full InChI is InChI=1S/C29H37NO8/c1-16(2)6-9-22(32)30-14-11-23(33)36-17(3)27(34)37-21-10-13-29(35)19-5-4-12-28(29)24-18(15-19)7-8-20(31)25(24)38-26(21)28/h7-8,10,16-17,19,26,31,35H,4-6,9,11-15H2,1-3H3,(H,30,32)/t17-,19+,26-,28-,29+/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-(4-methylpentanoylamino)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-(4-methylpentanoylamino)propanoyloxy]propanoate has a molecular weight of 527.61 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-methylpentanoylamino)propanoyloxy]propanoate is sourced from PubChem (CID 129184880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).