[(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate

C47H70O17 — CID 121295364

IUPAC[(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1[C@H](CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C47H70O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,28,31-38,43,48,50,55-56H,10-11,18-19,21-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+/t28-,31-,32+,33-,34-,35+,36-,37+,38-,43-,46-,47+/m0/s1
InChIKeyHGRVHIJUOOCQCE-BWUIYOMFSA-N
MW907.06 g/mol
LogP4.36
Rot. Bonds10

About [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate

[(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 121295364) has the molecular formula C47H70O17 and a molecular weight of 907.06 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate
PubChem CID121295364
Molecular FormulaC47H70O17
Molecular Weight907.06 g/mol
Exact Mass906.46
IUPAC Name[(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1[C@H](CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C47H70O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,28,31-38,43,48,50,55-56H,10-11,18-19,21-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+/t28-,31-,32+,33-,34-,35+,36-,37+,38-,43-,46-,47+/m0/s1
InChIKeyHGRVHIJUOOCQCE-BWUIYOMFSA-N
XLogP4.36
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.06
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate (CID 121295364) is [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)O[C@H]1[C@H](CC(=O)OC)C[C@H]2C[C@H]([C@H](C)O)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C/C(=C/C(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate?
The InChIKey is HGRVHIJUOOCQCE-BWUIYOMFSA-N. The full InChI is InChI=1S/C47H70O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,28,31-38,43,48,50,55-56H,10-11,18-19,21-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+/t28-,31-,32+,33-,34-,35+,36-,37+,38-,43-,46-,47+/m0/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate?
[(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 907.06 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,11S,12S,13S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyl)-5-(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-12-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 121295364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).