methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate

C50H84O13Si2 — CID 134837619

IUPACmethyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H]2C/C(=C\C(=O)OC)C=C(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](O)C3(C)C)O2
InChIInChI=1S/C50H84O13Si2/c1-17-65(18-2,19-3)63-39-28-38-30-42(51)49(10,11)50(57-14,61-38)32-40-24-34(26-44(52)55-12)22-36(58-40)20-21-48(8,9)43-25-35(27-45(53)56-13)23-37(59-43)29-41(60-46(54)31-39)33(4)62-64(15,16)47(5,6)7/h20-21,25-27,33,36-42,51H,17-19,22-24,28-32H2,1-16H3/b21-20+,34-26+,35-27+/t33-,36+,37+,38-,39-,40+,41-,42+,50+/m1/s1
InChIKeyROKODHMIPAVTNH-MWQHTZCSSA-N
MW949.38 g/mol
LogP9.79
Rot. Bonds11

About methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate

methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate (PubChem CID 134837619) has the molecular formula C50H84O13Si2 and a molecular weight of 949.38 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate
PubChem CID134837619
Molecular FormulaC50H84O13Si2
Molecular Weight949.38 g/mol
Exact Mass948.55
IUPAC Namemethyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate
SMILESCC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H]2C/C(=C\C(=O)OC)C=C(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](O)C3(C)C)O2
InChIInChI=1S/C50H84O13Si2/c1-17-65(18-2,19-3)63-39-28-38-30-42(51)49(10,11)50(57-14,61-38)32-40-24-34(26-44(52)55-12)22-36(58-40)20-21-48(8,9)43-25-35(27-45(53)56-13)23-37(59-43)29-41(60-46(54)31-39)33(4)62-64(15,16)47(5,6)7/h20-21,25-27,33,36-42,51H,17-19,22-24,28-32H2,1-16H3/b21-20+,34-26+,35-27+/t33-,36+,37+,38-,39-,40+,41-,42+,50+/m1/s1
InChIKeyROKODHMIPAVTNH-MWQHTZCSSA-N
XLogP9.79
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.38
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate with MolForge

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Related Compounds

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Bryostatin
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Bryostatin 13
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Bryostatin 2
CID 6438131
(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-Dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl octanoate
CID 57327138
Fusapyrone
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate (CID 134837619) is methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H]2C/C(=C\C(=O)OC)C=C(O2)C(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](O)C3(C)C)O2.
What is the InChIKey of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?
The InChIKey is ROKODHMIPAVTNH-MWQHTZCSSA-N. The full InChI is InChI=1S/C50H84O13Si2/c1-17-65(18-2,19-3)63-39-28-38-30-42(51)49(10,11)50(57-14,61-38)32-40-24-34(26-44(52)55-12)22-36(58-40)20-21-48(8,9)43-25-35(27-45(53)56-13)23-37(59-43)29-41(60-46(54)31-39)33(4)62-64(15,16)47(5,6)7/h20-21,25-27,33,36-42,51H,17-19,22-24,28-32H2,1-16H3/b21-20+,34-26+,35-27+/t33-,36+,37+,38-,39-,40+,41-,42+,50+/m1/s1.
What are the key properties of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?
methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate has a molecular weight of 949.38 g/mol, XLogP of 9.79, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-25-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate is sourced from PubChem (CID 134837619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).