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

C47H68O16 — CID 89226012

IUPAC[(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)CCC[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/C47H68O16/c1-10-11-12-13-14-17-40(51)61-43-32(25-42(53)57-9)24-35-26-37(29(2)48)60-39(50)18-15-16-34-27-38(58-30(3)49)45(6,7)46(54,62-34)28-36-22-31(23-41(52)56-8)21-33(59-36)19-20-44(4,5)47(43,55)63-35/h12-14,17,19-20,23,25,29,33-38,43,48,54-55H,10-11,15-16,18,21-22,24,26-28H2,1-9H3/b13-12+,17-14+,20-19+,31-23+,32-25+/t29-,33+,34-,35?,36+,37-,38+,43+,46+,47-/m1/s1
InChIKeyWLINJIPOZQHACJ-BFFUEGBJSA-N
MW889.04 g/mol
LogP5.31
Rot. Bonds9

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

[(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate (PubChem CID 89226012) has the molecular formula C47H68O16 and a molecular weight of 889.04 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate
PubChem CID89226012
Molecular FormulaC47H68O16
Molecular Weight889.04 g/mol
Exact Mass888.45
IUPAC Name[(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate
SMILESCCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)CCC[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/C47H68O16/c1-10-11-12-13-14-17-40(51)61-43-32(25-42(53)57-9)24-35-26-37(29(2)48)60-39(50)18-15-16-34-27-38(58-30(3)49)45(6,7)46(54,62-34)28-36-22-31(23-41(52)56-8)21-33(59-36)19-20-44(4,5)47(43,55)63-35/h12-14,17,19-20,23,25,29,33-38,43,48,54-55H,10-11,15-16,18,21-22,24,26-28H2,1-9H3/b13-12+,17-14+,20-19+,31-23+,32-25+/t29-,33+,34-,35?,36+,37-,38+,43+,46+,47-/m1/s1
InChIKeyWLINJIPOZQHACJ-BFFUEGBJSA-N
XLogP5.31
TPSA219.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.04
LogP ≤ 55.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-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,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate (CID 89226012) is [(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate is CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)CC2C[C@H]([C@@H](C)O)OC(=O)CCC[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,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate?
The InChIKey is WLINJIPOZQHACJ-BFFUEGBJSA-N. The full InChI is InChI=1S/C47H68O16/c1-10-11-12-13-14-17-40(51)61-43-32(25-42(53)57-9)24-35-26-37(29(2)48)60-39(50)18-15-16-34-27-38(58-30(3)49)45(6,7)46(54,62-34)28-36-22-31(23-41(52)56-8)21-33(59-36)19-20-44(4,5)47(43,55)63-35/h12-14,17,19-20,23,25,29,33-38,43,48,54-55H,10-11,15-16,18,21-22,24,26-28H2,1-9H3/b13-12+,17-14+,20-19+,31-23+,32-25+/t29-,33+,34-,35?,36+,37-,38+,43+,46+,47-/m1/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate?
[(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate has a molecular weight of 889.04 g/mol, XLogP of 5.31, 9 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,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-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-12-yl] (2E,4E)-octa-2,4-dienoate is sourced from PubChem (CID 89226012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).