(2R)-2-[(2R,3R)-2,3-dihydroxy-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

C27H31NO13 — CID 122681295

About (2R)-2-[(2R,3R)-2,3-dihydroxy-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

(2R)-2-[(2R,3R)-2,3-dihydroxy-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 122681295) has the molecular formula C27H31NO13 and a molecular weight of 577.54 g/mol. Its IUPAC name is (2R)-2-[(2R,3R)-2,3-dihydroxy-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: (2R)-2-[(2R,3R)-2,3-dihydroxy-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: 122681295
• Molecular Formula: C27H31NO13
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.18
• IUPAC Name: (2R)-2-[(2R,3R)-2,3-dihydroxy-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@H](O)[C@@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C27H31NO13/c1-28-8-2-6-26-18-12-3-4-13(11-29)21(18)41-22(26)14(5-7-27(26,38)16(28)9-12)39-24(36)19(32)20(33)25(37)40-15(23(34)35)10-17(30)31/h3-5,15-16,19-20,22,29,32-33,38H,2,6-11H2,1H3,(H,30,31)(H,34,35)/t15-,16-,19-,20-,22+,26+,27-/m1/s1
• InChIKey: AYQURJLLZNXPBA-OORHNJCWSA-N
• XLogP: -1.42
• TPSA: 220.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3R)-2,3-dihydroxy-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 (2R)-2-[(2R,3R)-2,3-dihydroxy-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 122681295) is (2R)-2-[(2R,3R)-2,3-dihydroxy-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 (2R)-2-[(2R,3R)-2,3-dihydroxy-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 (2R)-2-[(2R,3R)-2,3-dihydroxy-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@H](O)[C@@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (2R)-2-[(2R,3R)-2,3-dihydroxy-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 AYQURJLLZNXPBA-OORHNJCWSA-N. The full InChI is InChI=1S/C27H31NO13/c1-28-8-2-6-26-18-12-3-4-13(11-29)21(18)41-22(26)14(5-7-27(26,38)16(28)9-12)39-24(36)19(32)20(33)25(37)40-15(23(34)35)10-17(30)31/h3-5,15-16,19-20,22,29,32-33,38H,2,6-11H2,1H3,(H,30,31)(H,34,35)/t15-,16-,19-,20-,22+,26+,27-/m1/s1.

What are the key properties of (2R)-2-[(2R,3R)-2,3-dihydroxy-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?

(2R)-2-[(2R,3R)-2,3-dihydroxy-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 577.54 g/mol, XLogP of -1.42, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,3R)-2,3-dihydroxy-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 122681295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).