[(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate

C41H60O15 — CID 101348456

IUPAC[(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)/C=C1\C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@H]4O[C@](O)(CC5=CC(=O)O[C@@H]54)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C41H60O15/c1-22(42)29-19-30-35-24(15-33(45)54-35)20-40(48,56-30)38(5,6)11-10-26-12-23(14-32(44)50-9)13-28(51-26)21-41(49)39(7,8)31(53-36(47)37(2,3)4)18-27(55-41)16-25(43)17-34(46)52-29/h10-11,14-15,22,25-31,35,42-43,48-49H,12-13,16-21H2,1-9H3/b11-10+,23-14-/t22-,25-,26+,27-,28+,29-,30-,31+,35+,40-,41+/m1/s1
InChIKeyCYISYNAHSIYBII-OXIASYKBSA-N
MW792.92 g/mol
LogP3.23
Rot. Bonds3

About [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate

[(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate (PubChem CID 101348456) has the molecular formula C41H60O15 and a molecular weight of 792.92 g/mol. Its IUPAC name is [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate
PubChem CID101348456
Molecular FormulaC41H60O15
Molecular Weight792.92 g/mol
Exact Mass792.39
IUPAC Name[(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)/C=C1\C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@H]4O[C@](O)(CC5=CC(=O)O[C@@H]54)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C41H60O15/c1-22(42)29-19-30-35-24(15-33(45)54-35)20-40(48,56-30)38(5,6)11-10-26-12-23(14-32(44)50-9)13-28(51-26)21-41(49)39(7,8)31(53-36(47)37(2,3)4)18-27(55-41)16-25(43)17-34(46)52-29/h10-11,14-15,22,25-31,35,42-43,48-49H,12-13,16-21H2,1-9H3/b11-10+,23-14-/t22-,25-,26+,27-,28+,29-,30-,31+,35+,40-,41+/m1/s1
InChIKeyCYISYNAHSIYBII-OXIASYKBSA-N
XLogP3.23
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.92
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate (CID 101348456) is [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate is COC(=O)/C=C1\C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@H]4O[C@](O)(CC5=CC(=O)O[C@@H]54)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C.
What is the InChIKey of [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate?
The InChIKey is CYISYNAHSIYBII-OXIASYKBSA-N. The full InChI is InChI=1S/C41H60O15/c1-22(42)29-19-30-35-24(15-33(45)54-35)20-40(48,56-30)38(5,6)11-10-26-12-23(14-32(44)50-9)13-28(51-26)21-41(49)39(7,8)31(53-36(47)37(2,3)4)18-27(55-41)16-25(43)17-34(46)52-29/h10-11,14-15,22,25-31,35,42-43,48-49H,12-13,16-21H2,1-9H3/b11-10+,23-14-/t22-,25-,26+,27-,28+,29-,30-,31+,35+,40-,41+/m1/s1.
What are the key properties of [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate?
[(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate has a molecular weight of 792.92 g/mol, XLogP of 3.23, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,5R,7E,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-trihydroxy-21-[(1R)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101348456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).