(2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid

C31H35NO17 — CID 122681352

About (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid

(2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid (PubChem CID 122681352) has the molecular formula C31H35NO17 and a molecular weight of 693.61 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid
• PubChem CID: 122681352
• Molecular Formula: C31H35NO17
• Molecular Weight: 693.61 g/mol
• Exact Mass: 693.19
• IUPAC Name: (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid
• SMILES: CN1CCC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C31H35NO17/c1-32-8-2-6-30-21-13-3-4-14(12-33)24(21)49-25(30)15(5-7-31(30,45)18(32)9-13)46-20(36)11-17(48-29(44)23(38)22(37)27(41)42)28(43)47-16(26(39)40)10-19(34)35/h3-5,16-18,22-23,25,33,37-38,45H,2,6-12H2,1H3,(H,34,35)(H,39,40)(H,41,42)/t16-,17-,18+,22+,23+,25-,30-,31+/m0/s1
• InChIKey: GYODZJGFQMCRHG-DIBKNJGPSA-N
• XLogP: -2.03
• TPSA: 284.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.61
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid (CID 122681352) is (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid is CN1CCC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid?

The InChIKey is GYODZJGFQMCRHG-DIBKNJGPSA-N. The full InChI is InChI=1S/C31H35NO17/c1-32-8-2-6-30-21-13-3-4-14(12-33)24(21)49-25(30)15(5-7-31(30,45)18(32)9-13)46-20(36)11-17(48-29(44)23(38)22(37)27(41)42)28(43)47-16(26(39)40)10-19(34)35/h3-5,16-18,22-23,25,33,37-38,45H,2,6-12H2,1H3,(H,34,35)(H,39,40)(H,41,42)/t16-,17-,18+,22+,23+,25-,30-,31+/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid?

(2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid has a molecular weight of 693.61 g/mol, XLogP of -2.03, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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]oxybutanedioic acid is sourced from PubChem (CID 122681352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).