[(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate

C31H39NO12 — CID 157028848

About [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate

[(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 157028848) has the molecular formula C31H39NO12 and a molecular weight of 617.65 g/mol. Its IUPAC name is [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 157028848
• Molecular Formula: C31H39NO12
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.25
• IUPAC Name: [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@]12OC[C@]34C(C(O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@@H]5CCCN5)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
• InChI: InChI=1S/C31H39NO12/c1-13(2)9-19(34)43-22-24-30-12-41-31(24,28(39)40-5)25(36)20(35)23(30)29(4)11-17(33)21(44-26(37)16-7-6-8-32-16)14(3)15(29)10-18(30)42-27(22)38/h9,15-16,18,20,22-25,32,35-36H,6-8,10-12H2,1-5H3/t15-,16-,18+,20?,22+,23?,24+,25-,29-,30+,31-/m0/s1
• InChIKey: TYXQOTLKQGULRI-FPLWDBQASA-N
• XLogP: 0.25
• TPSA: 183.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
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 [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate (CID 157028848) is [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate is COC(=O)[C@@]12OC[C@]34C(C(O)[C@@H]1O)[C@@]1(C)CC(=O)C(OC(=O)[C@@H]5CCCN5)=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 [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate?

The InChIKey is TYXQOTLKQGULRI-FPLWDBQASA-N. The full InChI is InChI=1S/C31H39NO12/c1-13(2)9-19(34)43-22-24-30-12-41-31(24,28(39)40-5)25(36)20(35)23(30)29(4)11-17(33)21(44-26(37)16-7-6-8-32-16)14(3)15(29)10-18(30)42-27(22)38/h9,15-16,18,20,22-25,32,35-36H,6-8,10-12H2,1-5H3/t15-,16-,18+,20?,22+,23?,24+,25-,29-,30+,31-/m0/s1.

What are the key properties of [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate?

[(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 617.65 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,6R,8R,13S,15R,16S,17S)-15,16-dihydroxy-17-methoxycarbonyl-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-10-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 157028848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).