[(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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate

C27H32N4O6 — CID 129184680

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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate (PubChem CID 129184680) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
• PubChem CID: 129184680
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• 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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CCN)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
• InChI: InChI=1S/C27H32N4O6/c1-35-19-5-4-15-11-16-3-2-8-26-22(15)23(19)37-24(26)20(6-9-27(16,26)34)36-25(33)18(31-21(32)7-10-28)12-17-13-29-14-30-17/h4-6,13-14,16,18,24,34H,2-3,7-12,28H2,1H3,(H,29,30)(H,31,32)/t16-,18-,24+,26+,27-/m0/s1
• InChIKey: LPVCDZMDVXWOOD-TXUVRZKJSA-N
• XLogP: 1.41
• TPSA: 148.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate (CID 129184680) 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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](Cc4cnc[nH]4)NC(=O)CCN)=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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate?

The InChIKey is LPVCDZMDVXWOOD-TXUVRZKJSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-35-19-5-4-15-11-16-3-2-8-26-22(15)23(19)37-24(26)20(6-9-27(16,26)34)36-25(33)18(31-21(32)7-10-28)12-17-13-29-14-30-17/h4-6,13-14,16,18,24,34H,2-3,7-12,28H2,1H3,(H,29,30)(H,31,32)/t16-,18-,24+,26+,27-/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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 508.58 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 129184680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).