[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C32H38O11 — CID 15454995

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 15454995) has the molecular formula C32H38O11 and a molecular weight of 598.65 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 15454995
• Molecular Formula: C32H38O11
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.24
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: C=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C32H38O11/c1-7-22(36)43-31-15-40-21(31)13-20(35)30(6)25(31)27(42-28(38)18-11-9-8-10-12-18)32(39)14-19(34)16(2)23(29(32,4)5)24(26(30)37)41-17(3)33/h7-12,19-21,24-25,27,34-35,39H,1,13-15H2,2-6H3/t19-,20-,21+,24+,25-,27-,30+,31-,32+/m0/s1
• InChIKey: DOGZJDIPBOIOPJ-MNVLTVTDSA-N
• XLogP: 1.82
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	1.82
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 15454995) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is C=CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is DOGZJDIPBOIOPJ-MNVLTVTDSA-N. The full InChI is InChI=1S/C32H38O11/c1-7-22(36)43-31-15-40-21(31)13-20(35)30(6)25(31)27(42-28(38)18-11-9-8-10-12-18)32(39)14-19(34)16(2)23(29(32,4)5)24(26(30)37)41-17(3)33/h7-12,19-21,24-25,27,34-35,39H,1,13-15H2,2-6H3/t19-,20-,21+,24+,25-,27-,30+,31-,32+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 598.65 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-prop-2-enoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 15454995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).