[(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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

C47H70O18 — CID 89027990

IUPAC[(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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]1C(CC(=O)OC)C[C@@]2(O)C[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)C1(O)O2)O4)O3
InChIInChI=1S/C47H70O18/c1-10-11-12-13-14-15-38(51)63-42-31(21-40(53)59-9)25-45(55)27-36(28(2)48)62-41(54)23-32(50)22-34-24-37(60-29(3)49)44(6,7)46(56,64-34)26-35-19-30(20-39(52)58-8)18-33(61-35)16-17-43(4,5)47(42,57)65-45/h12-17,20,28,31-37,42,48,50,55-57H,10-11,18-19,21-27H2,1-9H3/b13-12+,15-14+,17-16-,30-20+/t28-,31?,32-,33+,34-,35+,36-,37+,42+,45+,46+,47?/m1/s1
InChIKeyFXVXCHGAGGEJDF-XNIZRSKGSA-N
MW923.06 g/mol
LogP3.68
Rot. Bonds10

About [(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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 89027990) has the molecular formula C47H70O18 and a molecular weight of 923.06 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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 CID89027990
Molecular FormulaC47H70O18
Molecular Weight923.06 g/mol
Exact Mass922.46
IUPAC Name[(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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]1C(CC(=O)OC)C[C@@]2(O)C[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)C1(O)O2)O4)O3
InChIInChI=1S/C47H70O18/c1-10-11-12-13-14-15-38(51)63-42-31(21-40(53)59-9)25-45(55)27-36(28(2)48)62-41(54)23-32(50)22-34-24-37(60-29(3)49)44(6,7)46(56,64-34)26-35-19-30(20-39(52)58-8)18-33(61-35)16-17-43(4,5)47(42,57)65-45/h12-17,20,28,31-37,42,48,50,55-57H,10-11,18-19,21-27H2,1-9H3/b13-12+,15-14+,17-16-,30-20+/t28-,31?,32-,33+,34-,35+,36-,37+,42+,45+,46+,47?/m1/s1
InChIKeyFXVXCHGAGGEJDF-XNIZRSKGSA-N
XLogP3.68
TPSA260.34 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.06
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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 89027990) is [(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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]1C(CC(=O)OC)C[C@@]2(O)C[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)C1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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 FXVXCHGAGGEJDF-XNIZRSKGSA-N. The full InChI is InChI=1S/C47H70O18/c1-10-11-12-13-14-15-38(51)63-42-31(21-40(53)59-9)25-45(55)27-36(28(2)48)62-41(54)23-32(50)22-34-24-37(60-29(3)49)44(6,7)46(56,64-34)26-35-19-30(20-39(52)58-8)18-33(61-35)16-17-43(4,5)47(42,57)65-45/h12-17,20,28,31-37,42,48,50,55-57H,10-11,18-19,21-27H2,1-9H3/b13-12+,15-14+,17-16-,30-20+/t28-,31?,32-,33+,34-,35+,36-,37+,42+,45+,46+,47?/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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 923.06 g/mol, XLogP of 3.68, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,12S,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,15,21-tetrahydroxy-17-[(1R)-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 89027990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).