(2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid

C34H37NO12 — CID 122681336

About (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid

(2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid (PubChem CID 122681336) has the molecular formula C34H37NO12 and a molecular weight of 651.67 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
• PubChem CID: 122681336
• Molecular Formula: C34H37NO12
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.23
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
• SMILES: C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)c1ccccc1)C(=O)O
• InChI: InChI=1S/C34H37NO12/c1-18(30(39)40)44-32(42)28(19-7-4-3-5-8-19)47-31(41)22(37)16-25(38)45-23-11-13-34(43)24-15-20-9-10-21(17-36)27-26(20)33(34,29(23)46-27)12-6-14-35(24)2/h3-5,7-11,18,22,24,28-29,36-37,43H,6,12-17H2,1-2H3,(H,39,40)/t18-,22-,24+,28-,29-,33-,34+/m0/s1
• InChIKey: YUNBDTJTGYECCG-WOHQUHDFSA-N
• XLogP: 1.44
• TPSA: 189.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid (CID 122681336) is (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid is C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](O)CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)c1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

The InChIKey is YUNBDTJTGYECCG-WOHQUHDFSA-N. The full InChI is InChI=1S/C34H37NO12/c1-18(30(39)40)44-32(42)28(19-7-4-3-5-8-19)47-31(41)22(37)16-25(38)45-23-11-13-34(43)24-15-20-9-10-21(17-36)27-26(20)33(34,29(23)46-27)12-6-14-35(24)2/h3-5,7-11,18,22,24,28-29,36-37,43H,6,12-17H2,1-2H3,(H,39,40)/t18-,22-,24+,28-,29-,33-,34+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid has a molecular weight of 651.67 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-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]-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid is sourced from PubChem (CID 122681336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).