[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate

C32H37NO9 — CID 129183588

About [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate

[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate (PubChem CID 129183588) has the molecular formula C32H37NO9 and a molecular weight of 579.65 g/mol. Its IUPAC name is [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate
• PubChem CID: 129183588
• Molecular Formula: C32H37NO9
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.25
• IUPAC Name: [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate
• SMILES: CCN(C)[C@@H]1Cc2ccc(OC)c3c2[C@@]2(C)[C@@H](O3)C(OC(=O)[C@@H](OC(=O)[C@H](C)OC(C)=O)c3ccccc3)=CC[C@@]12O
• InChI: InChI=1S/C32H37NO9/c1-7-33(5)24-17-21-13-14-22(38-6)27-25(21)31(4)28(41-27)23(15-16-32(24,31)37)40-30(36)26(20-11-9-8-10-12-20)42-29(35)18(2)39-19(3)34/h8-15,18,24,26,28,37H,7,16-17H2,1-6H3/t18-,24+,26-,28-,31-,32+/m0/s1
• InChIKey: ZOPHUMAQROMIRZ-QZZQKCBGSA-N
• XLogP: 3.39
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?

The IUPAC name of [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate (CID 129183588) is [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate.

What is the SMILES notation for [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?

The canonical SMILES for [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate is CCN(C)[C@@H]1Cc2ccc(OC)c3c2[C@@]2(C)[C@@H](O3)C(OC(=O)[C@@H](OC(=O)[C@H](C)OC(C)=O)c3ccccc3)=CC[C@@]12O.

What is the InChIKey of [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?

The InChIKey is ZOPHUMAQROMIRZ-QZZQKCBGSA-N. The full InChI is InChI=1S/C32H37NO9/c1-7-33(5)24-17-21-13-14-22(38-6)27-25(21)31(4)28(41-27)23(15-16-32(24,31)37)40-30(36)26(20-11-9-8-10-12-20)42-29(35)18(2)39-19(3)34/h8-15,18,24,26,28,37H,7,16-17H2,1-6H3/t18-,24+,26-,28-,31-,32+/m0/s1.

What are the key properties of [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate?

[(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate has a molecular weight of 579.65 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(1R,5S,6R,14S)-6-[ethyl(methyl)amino]-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-2,8(13),9,11-tetraen-2-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate is sourced from PubChem (CID 129183588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).