methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C29H39NO12 — CID 157028891

About methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 157028891) has the molecular formula C29H39NO12 and a molecular weight of 593.63 g/mol. Its IUPAC name is methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• PubChem CID: 157028891
• Molecular Formula: C29H39NO12
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.25
• IUPAC Name: methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• SMILES: COC(=O)[C@@]12OC[C@]34C(C(O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@H](C)N)=C(C)[C@@H]1C[C@H]3OC(O)[C@H](OC(=O)C=C(C)C)[C@@H]24
• InChI: InChI=1S/C29H39NO12/c1-11(2)7-17(32)41-20-22-28-10-39-29(22,26(37)38-6)23(34)18(33)21(28)27(5)9-15(31)19(42-24(35)13(4)30)12(3)14(27)8-16(28)40-25(20)36/h7,13-14,16,18,20-23,25,33-34,36H,8-10,30H2,1-6H3/t13-,14-,16+,18?,20+,21?,22+,23-,25?,27-,28+,29-/m0/s1
• InChIKey: XGGUVPAJPIBUHX-NCBHKXEFSA-N
• XLogP: -0.36
• TPSA: 201.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	-0.36
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The IUPAC name of methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 157028891) is methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

What is the SMILES notation for methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The canonical SMILES for methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is COC(=O)[C@@]12OC[C@]34C(C(O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@H](C)N)=C(C)[C@@H]1C[C@H]3OC(O)[C@H](OC(=O)C=C(C)C)[C@@H]24.

What is the InChIKey of methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The InChIKey is XGGUVPAJPIBUHX-NCBHKXEFSA-N. The full InChI is InChI=1S/C29H39NO12/c1-11(2)7-17(32)41-20-22-28-10-39-29(22,26(37)38-6)23(34)18(33)21(28)27(5)9-15(31)19(42-24(35)13(4)30)12(3)14(27)8-16(28)40-25(20)36/h7,13-14,16,18,20-23,25,33-34,36H,8-10,30H2,1-6H3/t13-,14-,16+,18?,20+,21?,22+,23-,25?,27-,28+,29-/m0/s1.

What are the key properties of methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 593.63 g/mol, XLogP of -0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,3R,6R,8R,13S,15R,16S,17S)-10-[(2S)-2-aminopropanoyl]oxy-4,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-11-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 157028891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).