(2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid

C29H35NO12 — CID 122681334

About (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid

(2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid (PubChem CID 122681334) has the molecular formula C29H35NO12 and a molecular weight of 589.59 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid
• PubChem CID: 122681334
• Molecular Formula: C29H35NO12
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.22
• IUPAC Name: (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid
• SMILES: C[C@H](OC(=O)[C@H](C)OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O
• InChI: InChI=1S/C29H35NO12/c1-14(25(34)35)40-26(36)15(2)39-21(33)12-18(32)27(37)41-19-7-9-29(38)20-11-16-5-6-17(13-31)23-22(16)28(29,24(19)42-23)8-4-10-30(20)3/h5-7,14-15,18,20,24,31-32,38H,4,8-13H2,1-3H3,(H,34,35)/t14-,15-,18-,20+,24-,28-,29+/m0/s1
• InChIKey: WDAGLWFJPMYYGO-JWCPVXRBSA-N
• XLogP: 0.09
• TPSA: 189.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	0.09
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-[(3S)-3-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]oxypropanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid (CID 122681334) is (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid is C[C@H](OC(=O)[C@H](C)OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid?

The InChIKey is WDAGLWFJPMYYGO-JWCPVXRBSA-N. The full InChI is InChI=1S/C29H35NO12/c1-14(25(34)35)40-26(36)15(2)39-21(33)12-18(32)27(37)41-19-7-9-29(38)20-11-16-5-6-17(13-31)23-22(16)28(29,24(19)42-23)8-4-10-30(20)3/h5-7,14-15,18,20,24,31-32,38H,4,8-13H2,1-3H3,(H,34,35)/t14-,15-,18-,20+,24-,28-,29+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid has a molecular weight of 589.59 g/mol, XLogP of 0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(3S)-3-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]oxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 122681334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).