[(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate

C37H48O11 — CID 134136635

IUPAC[(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C=C[C@H]2[C@@H]3[C@]1(COC(=O)C(C)C)[C@H](OC(=O)c1ccccc1)[C@H]1[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@@]3(C)OC2(C)C
InChIInChI=1S/C37H48O11/c1-19(2)30(39)44-18-36-25(45-22(6)38)16-15-24-28(36)35(9,48-34(24,7)8)33(42)37(43)17-21(5)27(46-31(40)20(3)4)26(37)29(36)47-32(41)23-13-11-10-12-14-23/h10-16,19-21,24-29,43H,17-18H2,1-9H3/t21-,24-,25+,26+,27-,28-,29+,35-,36+,37+/m0/s1
InChIKeyFAPSWJZSGMDJGJ-FDAJAHTFSA-N
MW668.78 g/mol
LogP4.24
Rot. Bonds8

About [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate

[(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate (PubChem CID 134136635) has the molecular formula C37H48O11 and a molecular weight of 668.78 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
PubChem CID134136635
Molecular FormulaC37H48O11
Molecular Weight668.78 g/mol
Exact Mass668.32
IUPAC Name[(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1C=C[C@H]2[C@@H]3[C@]1(COC(=O)C(C)C)[C@H](OC(=O)c1ccccc1)[C@H]1[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@@]3(C)OC2(C)C
InChIInChI=1S/C37H48O11/c1-19(2)30(39)44-18-36-25(45-22(6)38)16-15-24-28(36)35(9,48-34(24,7)8)33(42)37(43)17-21(5)27(46-31(40)20(3)4)26(37)29(36)47-32(41)23-13-11-10-12-14-23/h10-16,19-21,24-29,43H,17-18H2,1-9H3/t21-,24-,25+,26+,27-,28-,29+,35-,36+,37+/m0/s1
InChIKeyFAPSWJZSGMDJGJ-FDAJAHTFSA-N
XLogP4.24
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate (CID 134136635) is [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1C=C[C@H]2[C@@H]3[C@]1(COC(=O)C(C)C)[C@H](OC(=O)c1ccccc1)[C@H]1[C@@H](OC(=O)C(C)C)[C@@H](C)C[C@]1(O)C(=O)[C@@]3(C)OC2(C)C.
What is the InChIKey of [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
The InChIKey is FAPSWJZSGMDJGJ-FDAJAHTFSA-N. The full InChI is InChI=1S/C37H48O11/c1-19(2)30(39)44-18-36-25(45-22(6)38)16-15-24-28(36)35(9,48-34(24,7)8)33(42)37(43)17-21(5)27(46-31(40)20(3)4)26(37)29(36)47-32(41)23-13-11-10-12-14-23/h10-16,19-21,24-29,43H,17-18H2,1-9H3/t21-,24-,25+,26+,27-,28-,29+,35-,36+,37+/m0/s1.
What are the key properties of [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate?
[(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate has a molecular weight of 668.78 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,5S,7R,9S,12S,15R,16R)-15-acetyloxy-7-hydroxy-5,9,11,11-tetramethyl-4-(2-methylpropanoyloxy)-1-(2-methylpropanoyloxymethyl)-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-2-yl] benzoate is sourced from PubChem (CID 134136635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).