[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C67H102O15Si2 — CID 57345795

IUPAC[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2CC3(OC)O[C@H](C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C
InChIInChI=1S/C67H102O15Si2/c1-18-19-20-21-28-33-58(69)79-61-48(39-59(70)73-14)38-50-41-54(45-75-83(16,17)62(4,5)6)78-60(71)43-52(82-84(63(7,8)9,55-29-24-22-25-30-55)56-31-26-23-27-32-56)40-51-42-57(76-47(3)68)65(12,13)66(74-15,80-51)44-53-37-46(2)36-49(77-53)34-35-64(10,11)67(61,72)81-50/h22-27,29-32,34-35,39,49-54,57,61,72H,2,18-21,28,33,36-38,40-45H2,1,3-17H3/b35-34+,48-39+/t49-,50-,51+,52+,53-,54+,57-,61-,66?,67+/m0/s1
InChIKeyDXAHTWMLSSHFLC-FPCVUGQPSA-N
MW1203.71 g/mol
LogP12.06
Rot. Bonds17

About [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57345795) has the molecular formula C67H102O15Si2 and a molecular weight of 1203.71 g/mol. Its IUPAC name is [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57345795
Molecular FormulaC67H102O15Si2
Molecular Weight1203.71 g/mol
Exact Mass1202.68
IUPAC Name[(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2CC3(OC)O[C@H](C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C
InChIInChI=1S/C67H102O15Si2/c1-18-19-20-21-28-33-58(69)79-61-48(39-59(70)73-14)38-50-41-54(45-75-83(16,17)62(4,5)6)78-60(71)43-52(82-84(63(7,8)9,55-29-24-22-25-30-55)56-31-26-23-27-32-56)40-51-42-57(76-47(3)68)65(12,13)66(74-15,80-51)44-53-37-46(2)36-49(77-53)34-35-64(10,11)67(61,72)81-50/h22-27,29-32,34-35,39,49-54,57,61,72H,2,18-21,28,33,36-38,40-45H2,1,3-17H3/b35-34+,48-39+/t49-,50-,51+,52+,53-,54+,57-,61-,66?,67+/m0/s1
InChIKeyDXAHTWMLSSHFLC-FPCVUGQPSA-N
XLogP12.06
TPSA180.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.71
LogP ≤ 512.06
H-Bond Donors ≤ 51
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 [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57345795) is [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=C1C[C@H]2CC3(OC)O[C@H](C[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C.
What is the InChIKey of [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is DXAHTWMLSSHFLC-FPCVUGQPSA-N. The full InChI is InChI=1S/C67H102O15Si2/c1-18-19-20-21-28-33-58(69)79-61-48(39-59(70)73-14)38-50-41-54(45-75-83(16,17)62(4,5)6)78-60(71)43-52(82-84(63(7,8)9,55-29-24-22-25-30-55)56-31-26-23-27-32-56)40-51-42-57(76-47(3)68)65(12,13)66(74-15,80-51)44-53-37-46(2)36-49(77-53)34-35-64(10,11)67(61,72)81-50/h22-27,29-32,34-35,39,49-54,57,61,72H,2,18-21,28,33,36-38,40-45H2,1,3-17H3/b35-34+,48-39+/t49-,50-,51+,52+,53-,54+,57-,61-,66?,67+/m0/s1.
What are the key properties of [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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 1203.71 g/mol, XLogP of 12.06, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[[tert-butyl(dimethyl)silyl]oxymethyl]-21-[tert-butyl(diphenyl)silyl]oxy-11-hydroxy-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-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 57345795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).