[(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

C52H98N2O9Si3 — CID 156672890

IUPAC[(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)C1OC1C[C@](C)(/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C)O[Si](CC)(CC)CC
InChIInChI=1S/C52H98N2O9Si3/c1-17-44(62-65(21-5,22-6)23-7)42(13)49-45(58-49)39-51(14,63-66(24-8,25-9)26-10)32-27-28-40(11)48-41(12)29-30-46(59-50(56)54-36-34-53-35-37-54)52(15,57-16)33-31-43(38-47(55)60-48)61-64(18-2,19-3)20-4/h27-30,32,41-46,48-49,53H,17-26,31,33-39H2,1-16H3/b30-29+,32-27+,40-28+/t41-,42+,43+,44-,45?,46-,48+,49?,51-,52+/m0/s1
InChIKeyNLMGKUIIRQGUES-MHUIMLAZSA-N
MW979.62 g/mol
LogP12.36
Rot. Bonds25

About [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (PubChem CID 156672890) has the molecular formula C52H98N2O9Si3 and a molecular weight of 979.62 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
PubChem CID156672890
Molecular FormulaC52H98N2O9Si3
Molecular Weight979.62 g/mol
Exact Mass978.66
IUPAC Name[(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)C1OC1C[C@](C)(/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C)O[Si](CC)(CC)CC
InChIInChI=1S/C52H98N2O9Si3/c1-17-44(62-65(21-5,22-6)23-7)42(13)49-45(58-49)39-51(14,63-66(24-8,25-9)26-10)32-27-28-40(11)48-41(12)29-30-46(59-50(56)54-36-34-53-35-37-54)52(15,57-16)33-31-43(38-47(55)60-48)61-64(18-2,19-3)20-4/h27-30,32,41-46,48-49,53H,17-26,31,33-39H2,1-16H3/b30-29+,32-27+,40-28+/t41-,42+,43+,44-,45?,46-,48+,49?,51-,52+/m0/s1
InChIKeyNLMGKUIIRQGUES-MHUIMLAZSA-N
XLogP12.36
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.62
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate (CID 156672890) is [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is CC[C@H](O[Si](CC)(CC)CC)[C@@H](C)C1OC1C[C@](C)(/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
The InChIKey is NLMGKUIIRQGUES-MHUIMLAZSA-N. The full InChI is InChI=1S/C52H98N2O9Si3/c1-17-44(62-65(21-5,22-6)23-7)42(13)49-45(58-49)39-51(14,63-66(24-8,25-9)26-10)32-27-28-40(11)48-41(12)29-30-46(59-50(56)54-36-34-53-35-37-54)52(15,57-16)33-31-43(38-47(55)60-48)61-64(18-2,19-3)20-4/h27-30,32,41-46,48-49,53H,17-26,31,33-39H2,1-16H3/b30-29+,32-27+,40-28+/t41-,42+,43+,44-,45?,46-,48+,49?,51-,52+/m0/s1.
What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate?
[(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate has a molecular weight of 979.62 g/mol, XLogP of 12.36, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] piperazine-1-carboxylate is sourced from PubChem (CID 156672890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).