[(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C28H34O10 — CID 163659547

About [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 163659547) has the molecular formula C28H34O10 and a molecular weight of 530.57 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 163659547
• Molecular Formula: C28H34O10
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.22
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)[C@@H]3C
• InChI: InChI=1S/C28H34O10/c1-13-17(30)11-27(35)14(2)20(13)21(32)23(33)26(4)18(31)10-19-28(12-36-19,38-15(3)29)22(26)24(27)37-25(34)16-8-6-5-7-9-16/h5-9,14,17-19,21-22,24,30-32,35H,10-12H2,1-4H3/t14-,17+,18+,19-,21-,22?,24?,26-,27+,28+/m1/s1
• InChIKey: ITEUHYCJJRHTIP-VXKJZMCTSA-N
• XLogP: 0.69
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 163659547) is [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)C12)[C@@H]3C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is ITEUHYCJJRHTIP-VXKJZMCTSA-N. The full InChI is InChI=1S/C28H34O10/c1-13-17(30)11-27(35)14(2)20(13)21(32)23(33)26(4)18(31)10-19-28(12-36-19,38-15(3)29)22(26)24(27)37-25(34)16-8-6-5-7-9-16/h5-9,14,17-19,21-22,24,30-32,35H,10-12H2,1-4H3/t14-,17+,18+,19-,21-,22?,24?,26-,27+,28+/m1/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 530.57 g/mol, XLogP of 0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S,17R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 163659547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).