2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid

C30H36O14 — CID 162932296

About 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid

2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid (PubChem CID 162932296) has the molecular formula C30H36O14 and a molecular weight of 620.60 g/mol. Its IUPAC name is 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid
• PubChem CID: 162932296
• Molecular Formula: C30H36O14
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.21
• IUPAC Name: 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid
• SMILES: CC(=O)OC(C)(C)/C(C)=C/C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)C(=O)O)OC[C@]32[C@@H]14
• InChI: InChI=1S/C30H36O14/c1-11(27(4,5)44-13(3)31)7-17(33)43-20-22-29-10-41-30(22,24(37)25(38)39)23(36)19(35)21(29)28(6)9-15(32)18(34)12(2)14(28)8-16(29)42-26(20)40/h7,14,16,19-23,34-36H,8-10H2,1-6H3,(H,38,39)/b11-7+/t14-,16+,19+,20+,21+,22+,23-,28-,29+,30-/m0/s1
• InChIKey: RDUHCJYWZNYFGT-AVOKVBFHSA-N
• XLogP: 0.32
• TPSA: 220.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid?

The IUPAC name of 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid (CID 162932296) is 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid.

What is the SMILES notation for 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid?

The canonical SMILES for 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid is CC(=O)OC(C)(C)/C(C)=C/C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C(=O)C(=O)O)OC[C@]32[C@@H]14.

What is the InChIKey of 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid?

The InChIKey is RDUHCJYWZNYFGT-AVOKVBFHSA-N. The full InChI is InChI=1S/C30H36O14/c1-11(27(4,5)44-13(3)31)7-17(33)43-20-22-29-10-41-30(22,24(37)25(38)39)23(36)19(35)21(29)28(6)9-15(32)18(34)12(2)14(28)8-16(29)42-26(20)40/h7,14,16,19-23,34-36H,8-10H2,1-6H3,(H,38,39)/b11-7+/t14-,16+,19+,20+,21+,22+,23-,28-,29+,30-/m0/s1.

What are the key properties of 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid?

2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid has a molecular weight of 620.60 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-17-yl]-2-oxoacetic acid is sourced from PubChem (CID 162932296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).