[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate

C41H54O12 — CID 24885128

IUPAC[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)c4ccccc4)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@H](C1)O2)O3
InChIInChI=1S/C41H54O12/c1-24-14-30-12-13-40(4,5)41(47)38(52-39(46)27-10-8-7-9-11-27)28(19-36(44)48-6)18-34(53-41)23-35(26(3)42)51-37(45)21-29(43)20-31-15-25(2)17-33(50-31)22-32(16-24)49-30/h7-13,19,26,29-35,38,42-43,47H,1-2,14-18,20-23H2,3-6H3/b13-12-,28-19+/t26-,29-,30+,31+,32+,33-,34+,35-,38+,41-/m1/s1
InChIKeyNBYRSOYJDLSQEX-HQVZCDOCSA-N
MW738.87 g/mol
LogP4.81
Rot. Bonds4

About [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate

[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate (PubChem CID 24885128) has the molecular formula C41H54O12 and a molecular weight of 738.87 g/mol. Its IUPAC name is [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate.

Molecular Properties

Compound Name[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate
PubChem CID24885128
Molecular FormulaC41H54O12
Molecular Weight738.87 g/mol
Exact Mass738.36
IUPAC Name[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate
SMILESC=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)c4ccccc4)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@H](C1)O2)O3
InChIInChI=1S/C41H54O12/c1-24-14-30-12-13-40(4,5)41(47)38(52-39(46)27-10-8-7-9-11-27)28(19-36(44)48-6)18-34(53-41)23-35(26(3)42)51-37(45)21-29(43)20-31-15-25(2)17-33(50-31)22-32(16-24)49-30/h7-13,19,26,29-35,38,42-43,47H,1-2,14-18,20-23H2,3-6H3/b13-12-,28-19+/t26-,29-,30+,31+,32+,33-,34+,35-,38+,41-/m1/s1
InChIKeyNBYRSOYJDLSQEX-HQVZCDOCSA-N
XLogP4.81
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate?
The IUPAC name of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate (CID 24885128) is [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate.
What is the SMILES notation for [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate?
The canonical SMILES for [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate is C=C1C[C@@H]2C[C@@H]3CC(=C)C[C@H](/C=C\C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)c4ccccc4)C[C@H]([C@@H](C)O)OC(=O)C[C@H](O)C[C@H](C1)O2)O3.
What is the InChIKey of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate?
The InChIKey is NBYRSOYJDLSQEX-HQVZCDOCSA-N. The full InChI is InChI=1S/C41H54O12/c1-24-14-30-12-13-40(4,5)41(47)38(52-39(46)27-10-8-7-9-11-27)28(19-36(44)48-6)18-34(53-41)23-35(26(3)42)51-37(45)21-29(43)20-31-15-25(2)17-33(50-31)22-32(16-24)49-30/h7-13,19,26,29-35,38,42-43,47H,1-2,14-18,20-23H2,3-6H3/b13-12-,28-19+/t26-,29-,30+,31+,32+,33-,34+,35-,38+,41-/m1/s1.
What are the key properties of [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate?
[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate has a molecular weight of 738.87 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] benzoate is sourced from PubChem (CID 24885128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).