[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate

C44H66O16 — CID 44559898

IUPAC[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-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)OC(C)=O)C[C@@H]4C/C(=C/C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C44H66O16/c1-25(55-26(2)45)34-21-31-16-28(18-37(48)54-11)23-43(51,59-31)41(6,7)13-12-30-14-27(17-36(47)53-10)15-33(56-30)24-44(52)42(8,9)35(58-39(50)40(3,4)5)22-32(60-44)19-29(46)20-38(49)57-34/h12-13,17-18,25,29-35,46,51-52H,14-16,19-24H2,1-11H3/b13-12+,27-17+,28-18-/t25-,29-,30+,31+,32-,33+,34-,35+,43-,44+/m1/s1
InChIKeyFXSPQADHTQBJMN-WXJUMEKPSA-N
MW851.00 g/mol
LogP4.44
Rot. Bonds5

About [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate

[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (PubChem CID 44559898) has the molecular formula C44H66O16 and a molecular weight of 851.00 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
PubChem CID44559898
Molecular FormulaC44H66O16
Molecular Weight851.00 g/mol
Exact Mass850.44
IUPAC Name[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-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)OC(C)=O)C[C@@H]4C/C(=C/C(=O)OC)C[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIInChI=1S/C44H66O16/c1-25(55-26(2)45)34-21-31-16-28(18-37(48)54-11)23-43(51,59-31)41(6,7)13-12-30-14-27(17-36(47)53-10)15-33(56-30)24-44(52)42(8,9)35(58-39(50)40(3,4)5)22-32(60-44)19-29(46)20-38(49)57-34/h12-13,17-18,25,29-35,46,51-52H,14-16,19-24H2,1-11H3/b13-12+,27-17+,28-18-/t25-,29-,30+,31+,32-,33+,34-,35+,43-,44+/m1/s1
InChIKeyFXSPQADHTQBJMN-WXJUMEKPSA-N
XLogP4.44
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (CID 44559898) is [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-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)OC(C)=O)C[C@@H]4C/C(=C/C(=O)OC)C[C@@](O)(O4)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 [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
The InChIKey is FXSPQADHTQBJMN-WXJUMEKPSA-N. The full InChI is InChI=1S/C44H66O16/c1-25(55-26(2)45)34-21-31-16-28(18-37(48)54-11)23-43(51,59-31)41(6,7)13-12-30-14-27(17-36(47)53-10)15-33(56-30)24-44(52)42(8,9)35(58-39(50)40(3,4)5)22-32(60-44)19-29(46)20-38(49)57-34/h12-13,17-18,25,29-35,46,51-52H,14-16,19-24H2,1-11H3/b13-12+,27-17+,28-18-/t25-,29-,30+,31+,32-,33+,34-,35+,43-,44+/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate has a molecular weight of 851.00 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-17-[(1R)-1-acetyloxyethyl]-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 44559898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).