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

C53H86O17Si — CID 57345796

IUPAC[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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](OC(C)=O)C(C)(C)C(OC)(C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C53H86O17Si/c1-15-16-17-18-19-20-44(56)68-48-36(27-46(58)62-11)26-39-30-42(33-64-71(13,14)49(3,4)5)67-47(59)29-37(55)28-40-31-43(65-34(2)54)51(8,9)52(63-12,69-40)32-41-24-35(25-45(57)61-10)23-38(66-41)21-22-50(6,7)53(48,60)70-39/h21-22,25,27,37-43,48,55,60H,15-20,23-24,26,28-33H2,1-14H3/b22-21+,35-25?,36-27+/t37-,38+,39+,40-,41+,42-,43+,48+,52?,53-/m1/s1
InChIKeyFEZMSKMTYGJBDW-OCXYBQHVSA-N
MW1023.34 g/mol
LogP8.02
Rot. Bonds14

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

[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 57345796) has the molecular formula C53H86O17Si and a molecular weight of 1023.34 g/mol. Its IUPAC name is [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 CID57345796
Molecular FormulaC53H86O17Si
Molecular Weight1023.34 g/mol
Exact Mass1022.56
IUPAC Name[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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](OC(C)=O)C(C)(C)C(OC)(C[C@@H]4CC(=CC(=O)OC)C[C@H](/C=C/C(C)(C)[C@]1(O)O2)O4)O3
InChIInChI=1S/C53H86O17Si/c1-15-16-17-18-19-20-44(56)68-48-36(27-46(58)62-11)26-39-30-42(33-64-71(13,14)49(3,4)5)67-47(59)29-37(55)28-40-31-43(65-34(2)54)51(8,9)52(63-12,69-40)32-41-24-35(25-45(57)61-10)23-38(66-41)21-22-50(6,7)53(48,60)70-39/h21-22,25,27,37-43,48,55,60H,15-20,23-24,26,28-33H2,1-14H3/b22-21+,35-25?,36-27+/t37-,38+,39+,40-,41+,42-,43+,48+,52?,53-/m1/s1
InChIKeyFEZMSKMTYGJBDW-OCXYBQHVSA-N
XLogP8.02
TPSA218.11 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.34
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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 [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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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Frequently Asked Questions

What is the IUPAC name of [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 57345796) is [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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](OC(C)=O)C(C)(C)C(OC)(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 [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 FEZMSKMTYGJBDW-OCXYBQHVSA-N. The full InChI is InChI=1S/C53H86O17Si/c1-15-16-17-18-19-20-44(56)68-48-36(27-46(58)62-11)26-39-30-42(33-64-71(13,14)49(3,4)5)67-47(59)29-37(55)28-40-31-43(65-34(2)54)51(8,9)52(63-12,69-40)32-41-24-35(25-45(57)61-10)23-38(66-41)21-22-50(6,7)53(48,60)70-39/h21-22,25,27,37-43,48,55,60H,15-20,23-24,26,28-33H2,1-14H3/b22-21+,35-25?,36-27+/t37-,38+,39+,40-,41+,42-,43+,48+,52?,53-/m1/s1.
What are the key properties of [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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?
[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 1023.34 g/mol, XLogP of 8.02, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-11,21-dihydroxy-1-methoxy-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 57345796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).