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

C45H68O16 — CID 44559899

IUPAC[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)O[C@H](C)[C@H]1C[C@@H]2C/C(=C/C(=O)OC)C[C@@](O)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O1)C[C@H](OC(=O)C(C)(C)C)C3(C)C)O2
InChIInChI=1S/C45H68O16/c1-12-36(47)56-26(2)34-22-31-17-28(19-38(49)55-11)24-44(52,60-31)42(6,7)14-13-30-15-27(18-37(48)54-10)16-33(57-30)25-45(53)43(8,9)35(59-40(51)41(3,4)5)23-32(61-45)20-29(46)21-39(50)58-34/h13-14,18-19,26,29-35,46,52-53H,12,15-17,20-25H2,1-11H3/b14-13+,27-18+,28-19-/t26-,29-,30+,31+,32-,33+,34-,35+,44-,45+/m1/s1
InChIKeyVYWHLADYTPOLJC-JRVVJGCKSA-N
MW865.02 g/mol
LogP4.83
Rot. Bonds6

About [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (PubChem CID 44559899) has the molecular formula C45H68O16 and a molecular weight of 865.02 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
PubChem CID44559899
Molecular FormulaC45H68O16
Molecular Weight865.02 g/mol
Exact Mass864.45
IUPAC Name[(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate
SMILESCCC(=O)O[C@H](C)[C@H]1C[C@@H]2C/C(=C/C(=O)OC)C[C@@](O)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O1)C[C@H](OC(=O)C(C)(C)C)C3(C)C)O2
InChIInChI=1S/C45H68O16/c1-12-36(47)56-26(2)34-22-31-17-28(19-38(49)55-11)24-44(52,60-31)42(6,7)14-13-30-15-27(18-37(48)54-10)16-33(57-30)25-45(53)43(8,9)35(59-40(51)41(3,4)5)23-32(61-45)20-29(46)21-39(50)58-34/h13-14,18-19,26,29-35,46,52-53H,12,15-17,20-25H2,1-11H3/b14-13+,27-18+,28-19-/t26-,29-,30+,31+,32-,33+,34-,35+,44-,45+/m1/s1
InChIKeyVYWHLADYTPOLJC-JRVVJGCKSA-N
XLogP4.83
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.02
LogP ≤ 54.83
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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate (CID 44559899) is [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate is CCC(=O)O[C@H](C)[C@H]1C[C@@H]2C/C(=C/C(=O)OC)C[C@@](O)(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O1)C[C@H](OC(=O)C(C)(C)C)C3(C)C)O2.
What is the InChIKey of [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 2,2-dimethylpropanoate?
The InChIKey is VYWHLADYTPOLJC-JRVVJGCKSA-N. The full InChI is InChI=1S/C45H68O16/c1-12-36(47)56-26(2)34-22-31-17-28(19-38(49)55-11)24-44(52,60-31)42(6,7)14-13-30-15-27(18-37(48)54-10)16-33(57-30)25-45(53)43(8,9)35(59-40(51)41(3,4)5)23-32(61-45)20-29(46)21-39(50)58-34/h13-14,18-19,26,29-35,46,52-53H,12,15-17,20-25H2,1-11H3/b14-13+,27-18+,28-19-/t26-,29-,30+,31+,32-,33+,34-,35+,44-,45+/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11R,13Z,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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 865.02 g/mol, XLogP of 4.83, 6 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)-1,11,21-trihydroxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-17-[(1R)-1-propanoyloxyethyl]-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 44559899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).