methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,25-dihydroxy-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

C49H82O13Si2 — CID 25146934

IUPACmethyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,25-dihydroxy-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(O)O[C@H](C1)C[C@H](O)C3(C)C)O2
InChIInChI=1S/C49H82O13Si2/c1-16-64(17-2,18-3)62-38-27-37-29-41(50)48(10,11)49(54,60-37)31-39-23-33(25-43(51)55-12)21-35(57-39)19-20-47(8,9)42-24-34(26-44(52)56-13)22-36(58-42)28-40(59-45(53)30-38)32(4)61-63(14,15)46(5,6)7/h19-20,24-26,32,35-41,50,54H,16-18,21-23,27-31H2,1-15H3/b20-19+,33-25+,34-26+/t32-,35+,36+,37-,38-,39+,40-,41+,49+/m1/s1
InChIKeyPNNKFOIDMIABNR-UWCFBATESA-N
MW935.35 g/mol
LogP9.14
Rot. Bonds10

About methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,25-dihydroxy-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]-1,25-dihydroxy-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 25146934) has the molecular formula C49H82O13Si2 and a molecular weight of 935.35 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]-1,25-dihydroxy-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]-1,25-dihydroxy-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 CID25146934
Molecular FormulaC49H82O13Si2
Molecular Weight935.35 g/mol
Exact Mass934.53
IUPAC Namemethyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,25-dihydroxy-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(O)O[C@H](C1)C[C@H](O)C3(C)C)O2
InChIInChI=1S/C49H82O13Si2/c1-16-64(17-2,18-3)62-38-27-37-29-41(50)48(10,11)49(54,60-37)31-39-23-33(25-43(51)55-12)21-35(57-39)19-20-47(8,9)42-24-34(26-44(52)56-13)22-36(58-42)28-40(59-45(53)30-38)32(4)61-63(14,15)46(5,6)7/h19-20,24-26,32,35-41,50,54H,16-18,21-23,27-31H2,1-15H3/b20-19+,33-25+,34-26+/t32-,35+,36+,37-,38-,39+,40-,41+,49+/m1/s1
InChIKeyPNNKFOIDMIABNR-UWCFBATESA-N
XLogP9.14
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.35
LogP ≤ 59.14
H-Bond Donors ≤ 52
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]-1,25-dihydroxy-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

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

Launch Full Analysis

Related Compounds

Bryostatin 1
CID 5280757
Bryostatin 10
CID 9962496
Bryostatin 17
CID 10533306
Bryostatin 16
CID 10581141
Bryostatin 18
CID 11803489
Bryostatin
CID 6435419
Bryostatin 13
CID 6473740
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
CID 54710122
Dactylfungin B
CID 54686926
Bryostatin 7
CID 10101973

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]-1,25-dihydroxy-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]-1,25-dihydroxy-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 25146934) is methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,25-dihydroxy-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]-1,25-dihydroxy-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]-1,25-dihydroxy-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(O)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]-1,25-dihydroxy-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 PNNKFOIDMIABNR-UWCFBATESA-N. The full InChI is InChI=1S/C49H82O13Si2/c1-16-64(17-2,18-3)62-38-27-37-29-41(50)48(10,11)49(54,60-37)31-39-23-33(25-43(51)55-12)21-35(57-39)19-20-47(8,9)42-24-34(26-44(52)56-13)22-36(58-42)28-40(59-45(53)30-38)32(4)61-63(14,15)46(5,6)7/h19-20,24-26,32,35-41,50,54H,16-18,21-23,27-31H2,1-15H3/b20-19+,33-25+,34-26+/t32-,35+,36+,37-,38-,39+,40-,41+,49+/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]-1,25-dihydroxy-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]-1,25-dihydroxy-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 935.35 g/mol, XLogP of 9.14, 10 rotatable bonds, 2 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]-1,25-dihydroxy-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 25146934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).