[(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C45H48O14 — CID 91459757

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

[(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 91459757) has the molecular formula C45H48O14 and a molecular weight of 812.87 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• PubChem CID: 91459757
• Molecular Formula: C45H48O14
• Molecular Weight: 812.87 g/mol
• Exact Mass: 812.30
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)COc1ccccc1)[C@@]1(C)C(=O)C(OC(=O)COc3ccccc3)=C3C(C)C(O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C45H48O14/c1-26-31(47)22-45(52)40(58-41(51)28-15-9-6-10-16-28)38-43(5,39(50)37(36(26)42(45,3)4)57-35(49)24-54-30-19-13-8-14-20-30)32(21-33-44(38,25-55-33)59-27(2)46)56-34(48)23-53-29-17-11-7-12-18-29/h6-20,26,31-33,38,40,47,52H,21-25H2,1-5H3/t26?,31?,32-,33+,38-,40-,43+,44-,45+/m0/s1
• InChIKey: XALLYWHQGPCWMA-WYUTXRCQSA-N
• XLogP: 4.55
• TPSA: 190.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.87
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 91459757) is [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)COc1ccccc1)[C@@]1(C)C(=O)C(OC(=O)COc3ccccc3)=C3C(C)C(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)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The InChIKey is XALLYWHQGPCWMA-WYUTXRCQSA-N. The full InChI is InChI=1S/C45H48O14/c1-26-31(47)22-45(52)40(58-41(51)28-15-9-6-10-16-28)38-43(5,39(50)37(36(26)42(45,3)4)57-35(49)24-54-30-19-13-8-14-20-30)32(21-33-44(38,25-55-33)59-27(2)46)56-34(48)23-53-29-17-11-7-12-18-29/h6-20,26,31-33,38,40,47,52H,21-25H2,1-5H3/t26?,31?,32-,33+,38-,40-,43+,44-,45+/m0/s1.

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

[(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 812.87 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2-phenoxyacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 91459757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).