[(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate

C41H60O15 — CID 122178935

IUPAC[(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-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)[C@H](O)C[C@@H]4C[C@@H]5CC(=O)O[C@@]5(O4)C(=O)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C41H60O15/c1-22-30(43)19-27-15-24-16-34(46)56-41(24,55-27)35(47)38(5,6)11-10-26-12-23(14-32(44)50-9)13-29(52-26)21-40(49)39(7,8)31(53-36(48)37(2,3)4)20-28(54-40)17-25(42)18-33(45)51-22/h10-11,14,22,24-31,42-43,49H,12-13,15-21H2,1-9H3/b11-10-,23-14+/t22-,24-,25-,26+,27+,28-,29+,30-,31+,40+,41-/m1/s1
InChIKeyIIKVLVXRTSIVCI-BFKLSFAYSA-N
MW792.92 g/mol
LogP3.52
Rot. Bonds2

About [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate

[(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate (PubChem CID 122178935) has the molecular formula C41H60O15 and a molecular weight of 792.92 g/mol. Its IUPAC name is [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate
PubChem CID122178935
Molecular FormulaC41H60O15
Molecular Weight792.92 g/mol
Exact Mass792.39
IUPAC Name[(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-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)[C@H](O)C[C@@H]4C[C@@H]5CC(=O)O[C@@]5(O4)C(=O)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C41H60O15/c1-22-30(43)19-27-15-24-16-34(46)56-41(24,55-27)35(47)38(5,6)11-10-26-12-23(14-32(44)50-9)13-29(52-26)21-40(49)39(7,8)31(53-36(48)37(2,3)4)20-28(54-40)17-25(42)18-33(45)51-22/h10-11,14,22,24-31,42-43,49H,12-13,15-21H2,1-9H3/b11-10-,23-14+/t22-,24-,25-,26+,27+,28-,29+,30-,31+,40+,41-/m1/s1
InChIKeyIIKVLVXRTSIVCI-BFKLSFAYSA-N
XLogP3.52
TPSA210.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.92
LogP ≤ 53.52
H-Bond Donors ≤ 53
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,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate (CID 122178935) is [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-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)[C@H](O)C[C@@H]4C[C@@H]5CC(=O)O[C@@]5(O4)C(=O)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,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate?
The InChIKey is IIKVLVXRTSIVCI-BFKLSFAYSA-N. The full InChI is InChI=1S/C41H60O15/c1-22-30(43)19-27-15-24-16-34(46)56-41(24,55-27)35(47)38(5,6)11-10-26-12-23(14-32(44)50-9)13-29(52-26)21-40(49)39(7,8)31(53-36(48)37(2,3)4)20-28(54-40)17-25(42)18-33(45)51-22/h10-11,14,22,24-31,42-43,49H,12-13,15-21H2,1-9H3/b11-10-,23-14+/t22-,24-,25-,26+,27+,28-,29+,30-,31+,40+,41-/m1/s1.
What are the key properties of [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate?
[(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate has a molecular weight of 792.92 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,6R,8Z,10S,12S,14S,16R,18R,22R,23R,25S,27R)-12,18,23-trihydroxy-8-(2-methoxy-2-oxoethylidene)-3,3,13,13,22-pentamethyl-2,20,29-trioxo-21,30,31,32,33-pentaoxapentacyclo[23.5.1.16,10.112,16.01,27]tritriacont-4-en-14-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122178935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).