(3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid

C32H33NO11 — CID 122681253

About (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid

(3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid (PubChem CID 122681253) has the molecular formula C32H33NO11 and a molecular weight of 607.61 g/mol. Its IUPAC name is (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
• PubChem CID: 122681253
• Molecular Formula: C32H33NO11
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.21
• IUPAC Name: (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
• SMILES: CC(=O)O[C@@H](CC(=O)O)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5)c1ccccc1
• InChI: InChI=1S/C32H33NO11/c1-17(34)41-22(16-24(36)37)29(38)44-26(18-7-4-3-5-8-18)30(39)42-21-11-13-32(40)23-15-19-9-10-20(35)27-25(19)31(32,28(21)43-27)12-6-14-33(23)2/h3-5,7-11,22-23,26,28,35,40H,6,12-16H2,1-2H3,(H,36,37)/t22-,23+,26-,28-,31-,32+/m0/s1
• InChIKey: XBGWHCVAEOMWQY-CUMPQGNSSA-N
• XLogP: 2.29
• TPSA: 169.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid (CID 122681253) is (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid is CC(=O)O[C@@H](CC(=O)O)C(=O)O[C@H](C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5)c1ccccc1.

What is the InChIKey of (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?

The InChIKey is XBGWHCVAEOMWQY-CUMPQGNSSA-N. The full InChI is InChI=1S/C32H33NO11/c1-17(34)41-22(16-24(36)37)29(38)44-26(18-7-4-3-5-8-18)30(39)42-21-11-13-32(40)23-15-19-9-10-20(35)27-25(19)31(32,28(21)43-27)12-6-14-33(23)2/h3-5,7-11,22-23,26,28,35,40H,6,12-16H2,1-2H3,(H,36,37)/t22-,23+,26-,28-,31-,32+/m0/s1.

What are the key properties of (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid?

(3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid has a molecular weight of 607.61 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 122681253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).