[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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

C44H64O12 — CID 66560995

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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
SMILESC=C1C[C@H]2C[C@@H]3O[C@@H](CC(=C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2
InChIInChI=1S/C44H64O12/c1-10-11-12-13-14-15-38(47)55-41-30(22-39(48)51-9)21-35-25-36(29(4)45)54-40(49)24-31(46)23-34-20-28(3)43(7,8)37(53-34)26-33-19-27(2)18-32(52-33)16-17-42(5,6)44(41,50)56-35/h12-17,22,29,31-37,41,45-46,50H,2-3,10-11,18-21,23-26H2,1,4-9H3/b13-12+,15-14+,17-16-,30-22+/t29-,31-,32+,33+,34+,35+,36-,37+,41+,44-/m1/s1
InChIKeyWIHWMABYPOKZOV-MZLMOYPPSA-N
MW784.98 g/mol
LogP6.04
Rot. Bonds7

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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 66560995) has the molecular formula C44H64O12 and a molecular weight of 784.98 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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 CID66560995
Molecular FormulaC44H64O12
Molecular Weight784.98 g/mol
Exact Mass784.44
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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
SMILESC=C1C[C@H]2C[C@@H]3O[C@@H](CC(=C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2
InChIInChI=1S/C44H64O12/c1-10-11-12-13-14-15-38(47)55-41-30(22-39(48)51-9)21-35-25-36(29(4)45)54-40(49)24-31(46)23-34-20-28(3)43(7,8)37(53-34)26-33-19-27(2)18-32(52-33)16-17-42(5,6)44(41,50)56-35/h12-17,22,29,31-37,41,45-46,50H,2-3,10-11,18-21,23-26H2,1,4-9H3/b13-12+,15-14+,17-16-,30-22+/t29-,31-,32+,33+,34+,35+,36-,37+,41+,44-/m1/s1
InChIKeyWIHWMABYPOKZOV-MZLMOYPPSA-N
XLogP6.04
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.98
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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 66560995) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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 C=C1C[C@H]2C[C@@H]3O[C@@H](CC(=C)C3(C)C)C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)[C@H](OC(=O)/C=C/C=C/CCC)[C@@](O)(O3)C(C)(C)/C=C\[C@@H](C1)O2.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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 WIHWMABYPOKZOV-MZLMOYPPSA-N. The full InChI is InChI=1S/C44H64O12/c1-10-11-12-13-14-15-38(47)55-41-30(22-39(48)51-9)21-35-25-36(29(4)45)54-40(49)24-31(46)23-34-20-28(3)43(7,8)37(53-34)26-33-19-27(2)18-32(52-33)16-17-42(5,6)44(41,50)56-35/h12-17,22,29,31-37,41,45-46,50H,2-3,10-11,18-21,23-26H2,1,4-9H3/b13-12+,15-14+,17-16-,30-22+/t29-,31-,32+,33+,34+,35+,36-,37+,41+,44-/m1/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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 784.98 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5,25-dimethylidene-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 66560995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).