[(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate

C30H36O8 — CID 10839799

About [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate

[(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate (PubChem CID 10839799) has the molecular formula C30H36O8 and a molecular weight of 524.61 g/mol. Its IUPAC name is [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate
• PubChem CID: 10839799
• Molecular Formula: C30H36O8
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.24
• IUPAC Name: [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate
• SMILES: CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]45C(=O)O[C@@](C)(C6CC(C)=C(C)C(=O)O6)[C@H]4CC[C@H]5[C@@H]3C[C@H]3O[C@]132
• InChI: InChI=1S/C30H36O8/c1-14-12-23(36-25(33)15(14)2)28(5)20-7-6-19-17-13-24-30(37-24)22(35-16(3)31)9-8-21(32)27(30,4)18(17)10-11-29(19,20)26(34)38-28/h8-9,17-20,22-24H,6-7,10-13H2,1-5H3/t17-,18+,19+,20-,22+,23?,24-,27+,28-,29-,30-/m1/s1
• InChIKey: IEABCZXUVAYIAD-QKJCTDNMSA-N
• XLogP: 3.61
• TPSA: 108.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate?

The IUPAC name of [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate (CID 10839799) is [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate.

What is the SMILES notation for [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate?

The canonical SMILES for [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate is CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]45C(=O)O[C@@](C)(C6CC(C)=C(C)C(=O)O6)[C@H]4CC[C@H]5[C@@H]3C[C@H]3O[C@]132.

What is the InChIKey of [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate?

The InChIKey is IEABCZXUVAYIAD-QKJCTDNMSA-N. The full InChI is InChI=1S/C30H36O8/c1-14-12-23(36-25(33)15(14)2)28(5)20-7-6-19-17-13-24-30(37-24)22(35-16(3)31)9-8-21(32)27(30,4)18(17)10-11-29(19,20)26(34)38-28/h8-9,17-20,22-24H,6-7,10-13H2,1-5H3/t17-,18+,19+,20-,22+,23?,24-,27+,28-,29-,30-/m1/s1.

What are the key properties of [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate?

[(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate has a molecular weight of 524.61 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate is sourced from PubChem (CID 10839799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).