(2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate

C30H40O13 — CID 73238391

About (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate

(2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate (PubChem CID 73238391) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate.

Molecular Properties

• Compound Name: (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate
• PubChem CID: 73238391
• Molecular Formula: C30H40O13
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.25
• IUPAC Name: (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate
• SMILES: C=C1CCC(OC(C)=O)C2(C)C(OC(C)=O)CC(OC(C)=O)C(COC(C)=O)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12
• InChI: InChI=1S/C30H40O13/c1-14-9-10-23(40-18(5)33)29(8)24(41-19(6)34)12-22(39-17(4)32)21(13-38-16(3)31)11-25-30(37,15(2)28(36)43-25)27(26(14)29)42-20(7)35/h11,15,22-27,37H,1,9-10,12-13H2,2-8H3
• InChIKey: HAZWEKZEZWJVON-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 178.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate?

The IUPAC name of (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate (CID 73238391) is (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate.

What is the SMILES notation for (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate?

The canonical SMILES for (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate is C=C1CCC(OC(C)=O)C2(C)C(OC(C)=O)CC(OC(C)=O)C(COC(C)=O)=CC3OC(=O)C(C)C3(O)C(OC(C)=O)C12.

What is the InChIKey of (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate?

The InChIKey is HAZWEKZEZWJVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O13/c1-14-9-10-23(40-18(5)33)29(8)24(41-19(6)34)12-22(39-17(4)32)21(13-38-16(3)31)11-25-30(37,15(2)28(36)43-25)27(26(14)29)42-20(7)35/h11,15,22-27,37H,1,9-10,12-13H2,2-8H3.

What are the key properties of (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate?

(2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate has a molecular weight of 608.64 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,10,12,14-tetraacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-9-yl)methyl acetate is sourced from PubChem (CID 73238391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).