(2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid

C37H38O15 — CID 129183925

About (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid

(2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid (PubChem CID 129183925) has the molecular formula C37H38O15 and a molecular weight of 722.70 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid
• PubChem CID: 129183925
• Molecular Formula: C37H38O15
• Molecular Weight: 722.70 g/mol
• Exact Mass: 722.22
• IUPAC Name: (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(C)=O)C(=O)O[C@H](C(=O)O[C@H](CC(=O)O)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314
• InChI: InChI=1S/C37H38O15/c1-18-11-13-36-29-21-9-10-23(47-3)31(29)51-32(36)24(12-14-37(36,46)22(18)15-21)49-28(41)17-26(48-19(2)38)34(44)52-30(20-7-5-4-6-8-20)35(45)50-25(33(42)43)16-27(39)40/h4-10,12,18,22,25-26,30,32,46H,11,13-17H2,1-3H3,(H,39,40)(H,42,43)/t18?,22-,25+,26-,30-,32-,36-,37+/m0/s1
• InChIKey: OQBSUDLPSFHLTR-GMZCEAKVSA-N
• XLogP: 2.94
• TPSA: 218.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.70
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

The IUPAC name of (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid (CID 129183925) is (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid.

What is the SMILES notation for (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

The canonical SMILES for (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(C)=O)C(=O)O[C@H](C(=O)O[C@H](CC(=O)O)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314.

What is the InChIKey of (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

The InChIKey is OQBSUDLPSFHLTR-GMZCEAKVSA-N. The full InChI is InChI=1S/C37H38O15/c1-18-11-13-36-29-21-9-10-23(47-3)31(29)51-32(36)24(12-14-37(36,46)22(18)15-21)49-28(41)17-26(48-19(2)38)34(44)52-30(20-7-5-4-6-8-20)35(45)50-25(33(42)43)16-27(39)40/h4-10,12,18,22,25-26,30,32,46H,11,13-17H2,1-3H3,(H,39,40)(H,42,43)/t18?,22-,25+,26-,30-,32-,36-,37+/m0/s1.

What are the key properties of (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid?

(2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid has a molecular weight of 722.70 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-2-[(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid is sourced from PubChem (CID 129183925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).