methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

C30H40O11 — CID 4032130

About methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (PubChem CID 4032130) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

Molecular Properties

• Compound Name: methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• PubChem CID: 4032130
• Molecular Formula: C30H40O11
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.26
• IUPAC Name: methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
• SMILES: CCCCCCC=CC(=O)OC1C(=O)OC2CC3C(C)=C(O)C(=O)CC3(C)C3C(O)C(O)C4(C(=O)OC)OCC23C14
• InChI: InChI=1S/C30H40O11/c1-5-6-7-8-9-10-11-19(32)41-22-24-29-14-39-30(24,27(37)38-4)25(35)21(34)23(29)28(3)13-17(31)20(33)15(2)16(28)12-18(29)40-26(22)36/h10-11,16,18,21-25,33-35H,5-9,12-14H2,1-4H3
• InChIKey: RBYMPZIGHKCGCJ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The IUPAC name of methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate (CID 4032130) is methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate.

What is the SMILES notation for methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The canonical SMILES for methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is CCCCCCC=CC(=O)OC1C(=O)OC2CC3C(C)=C(O)C(=O)CC3(C)C3C(O)C(O)C4(C(=O)OC)OCC23C14.

What is the InChIKey of methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

The InChIKey is RBYMPZIGHKCGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O11/c1-5-6-7-8-9-10-11-19(32)41-22-24-29-14-39-30(24,27(37)38-4)25(35)21(34)23(29)28(3)13-17(31)20(33)15(2)16(28)12-18(29)40-26(22)36/h10-11,16,18,21-25,33-35H,5-9,12-14H2,1-4H3.

What are the key properties of methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate?

methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate has a molecular weight of 576.64 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10,15,16-trihydroxy-9,13-dimethyl-3-non-2-enoyloxy-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate is sourced from PubChem (CID 4032130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).