[(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C37H44O15 — CID 10146935

About [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 10146935) has the molecular formula C37H44O15 and a molecular weight of 728.74 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• PubChem CID: 10146935
• Molecular Formula: C37H44O15
• Molecular Weight: 728.74 g/mol
• Exact Mass: 728.27
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OC(C)(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2C(O)C(C)=C1C3(C)C
• InChI: InChI=1S/C37H44O15/c1-17-23-25(46-18(2)38)27(41)35(9)21(47-31(43)51-33(4,5)6)15-22-36(16-45-22,50-19(3)39)26(35)29(48-30(42)20-13-11-10-12-14-20)37(34(23,7)8)28(24(17)40)49-32(44)52-37/h10-14,21-22,24-26,28-29,40H,15-16H2,1-9H3/t21-,22+,24?,25+,26-,28-,29-,35+,36-,37+/m0/s1
• InChIKey: KZYUBKVCYYKTDC-ZUYRKUFQSA-N
• XLogP: 3.77
• TPSA: 196.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.74
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 10146935) is [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OC(C)(C)C)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]23OC(=O)O[C@H]2C(O)C(C)=C1C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The InChIKey is KZYUBKVCYYKTDC-ZUYRKUFQSA-N. The full InChI is InChI=1S/C37H44O15/c1-17-23-25(46-18(2)38)27(41)35(9)21(47-31(43)51-33(4,5)6)15-22-36(16-45-22,50-19(3)39)26(35)29(48-30(42)20-13-11-10-12-14-20)37(34(23,7)8)28(24(17)40)49-32(44)52-37/h10-14,21-22,24-26,28-29,40H,15-16H2,1-9H3/t21-,22+,24?,25+,26-,28-,29-,35+,36-,37+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 728.74 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,16S)-4,12-diacetyloxy-15-hydroxy-10,14,20,20-tetramethyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 10146935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).