[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate

C56H96O15Si2 — CID 57327145

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C56H96O15Si2/c1-18-19-20-21-22-23-47(58)69-51-38(30-49(60)64-13)29-43-33-44(36-65-72(14,15)52(2,3)4)68-50(61)32-39(57)31-42-35-46(71-73(16,17)53(5,6)7)55(10,11)45(67-42)34-41-27-37(28-48(59)63-12)26-40(66-41)24-25-54(8,9)56(51,62)70-43/h24-25,28,30,39-46,51,57,62H,18-23,26-27,29,31-36H2,1-17H3/b25-24-,37-28?,38-30+/t39-,40+,41+,42-,43+,44-,45+,46+,51+,56-/m1/s1
InChIKeySEQFBPZMOPFIND-BBHLJJPBSA-N
MW1065.54 g/mol
LogP10.51
Rot. Bonds14

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate

[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate (PubChem CID 57327145) has the molecular formula C56H96O15Si2 and a molecular weight of 1065.54 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate.

Molecular Properties

Compound Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate
PubChem CID57327145
Molecular FormulaC56H96O15Si2
Molecular Weight1065.54 g/mol
Exact Mass1064.63
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate
SMILESCCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C56H96O15Si2/c1-18-19-20-21-22-23-47(58)69-51-38(30-49(60)64-13)29-43-33-44(36-65-72(14,15)52(2,3)4)68-50(61)32-39(57)31-42-35-46(71-73(16,17)53(5,6)7)55(10,11)45(67-42)34-41-27-37(28-48(59)63-12)26-40(66-41)24-25-54(8,9)56(51,62)70-43/h24-25,28,30,39-46,51,57,62H,18-23,26-27,29,31-36H2,1-17H3/b25-24-,37-28?,38-30+/t39-,40+,41+,42-,43+,44-,45+,46+,51+,56-/m1/s1
InChIKeySEQFBPZMOPFIND-BBHLJJPBSA-N
XLogP10.51
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.54
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate with MolForge

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Related Compounds

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Bryostatin
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Bryostatin 2
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[(1S,3E,5S,9S,11S,15R,19R,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-[(1R)-1-hydroxyethyl]-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 44291669
(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
Bryostatin 7
CID 10101973

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate?
The IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate (CID 57327145) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate.
What is the SMILES notation for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate?
The canonical SMILES for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](O)C[C@@H]3C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C\C(C)(C)[C@]1(O)O2)O4)O3.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate?
The InChIKey is SEQFBPZMOPFIND-BBHLJJPBSA-N. The full InChI is InChI=1S/C56H96O15Si2/c1-18-19-20-21-22-23-47(58)69-51-38(30-49(60)64-13)29-43-33-44(36-65-72(14,15)52(2,3)4)68-50(61)32-39(57)31-42-35-46(71-73(16,17)53(5,6)7)55(10,11)45(67-42)34-41-27-37(28-48(59)63-12)26-40(66-41)24-25-54(8,9)56(51,62)70-43/h24-25,28,30,39-46,51,57,62H,18-23,26-27,29,31-36H2,1-17H3/b25-24-,37-28?,38-30+/t39-,40+,41+,42-,43+,44-,45+,46+,51+,56-/m1/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate?
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate has a molecular weight of 1065.54 g/mol, XLogP of 10.51, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[tert-butyl(dimethyl)silyl]oxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-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] octanoate is sourced from PubChem (CID 57327145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).