[(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C39H46O13 — CID 91578730

About [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 91578730) has the molecular formula C39H46O13 and a molecular weight of 722.78 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 91578730
• Molecular Formula: C39H46O13
• Molecular Weight: 722.78 g/mol
• Exact Mass: 722.29
• IUPAC Name: [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](C)c3ccco3)C(C)=C1C2(C)C
• InChI: InChI=1S/C39H46O13/c1-20-26(50-35(45)29(42)21(2)25-14-11-17-47-25)18-39(46)33(51-34(44)24-12-9-8-10-13-24)31-37(7,16-15-27-38(31,19-48-27)52-23(4)41)32(43)30(49-22(3)40)28(20)36(39,5)6/h8-14,17,21,26-27,29-31,33,42,46H,15-16,18-19H2,1-7H3/t21-,26?,27+,29+,30+,31-,33-,37+,38-,39+/m0/s1
• InChIKey: ZRJRBNQVPDXMRD-DUDFBROVSA-N
• XLogP: 3.99
• TPSA: 185.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.78
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
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 [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 91578730) is [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-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,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)CC(OC(=O)[C@H](O)[C@@H](C)c3ccco3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is ZRJRBNQVPDXMRD-DUDFBROVSA-N. The full InChI is InChI=1S/C39H46O13/c1-20-26(50-35(45)29(42)21(2)25-14-11-17-47-25)18-39(46)33(51-34(44)24-12-9-8-10-13-24)31-37(7,16-15-27-38(31,19-48-27)52-23(4)41)32(43)30(49-22(3)40)28(20)36(39,5)6/h8-14,17,21,26-27,29-31,33,42,46H,15-16,18-19H2,1-7H3/t21-,26?,27+,29+,30+,31-,33-,37+,38-,39+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 722.78 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,10R,12R)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxybutanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 91578730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).