(2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

C32H36O17 — CID 129183525

About (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

(2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 129183525) has the molecular formula C32H36O17 and a molecular weight of 692.62 g/mol. Its IUPAC name is (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
• PubChem CID: 129183525
• Molecular Formula: C32H36O17
• Molecular Weight: 692.62 g/mol
• Exact Mass: 692.20
• IUPAC Name: (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
• InChI: InChI=1S/C32H36O17/c1-13(26(36)37)45-28(40)14(2)46-29(41)19(48-30(42)23(35)22(34)27(38)39)12-20(33)47-18-8-10-32(43)16-5-4-9-31(32)21-15(11-16)6-7-17(44-3)24(21)49-25(18)31/h6-8,13-14,16,19,22-23,25,34-35,43H,4-5,9-12H2,1-3H3,(H,36,37)(H,38,39)/t13-,14-,16-,19-,22+,23+,25+,31+,32-/m0/s1
• InChIKey: NWLKFBGFTBRQDR-DJYHISRPSA-N
• XLogP: -0.33
• TPSA: 258.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
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 (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The IUPAC name of (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (CID 129183525) is (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

What is the SMILES notation for (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The canonical SMILES for (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is COc1ccc2c3c1O[C@@H]1C(OC(=O)C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.

What is the InChIKey of (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The InChIKey is NWLKFBGFTBRQDR-DJYHISRPSA-N. The full InChI is InChI=1S/C32H36O17/c1-13(26(36)37)45-28(40)14(2)46-29(41)19(48-30(42)23(35)22(34)27(38)39)12-20(33)47-18-8-10-32(43)16-5-4-9-31(32)21-15(11-16)6-7-17(44-3)24(21)49-25(18)31/h6-8,13-14,16,19,22-23,25,34-35,43H,4-5,9-12H2,1-3H3,(H,36,37)(H,38,39)/t13-,14-,16-,19-,22+,23+,25+,31+,32-/m0/s1.

What are the key properties of (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

(2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 692.62 g/mol, XLogP of -0.33, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[(2S)-1-[(2S)-1-[(1S)-1-carboxyethoxy]-1-oxopropan-2-yl]oxy-4-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1,4-dioxobutan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 129183525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).