[(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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

C51H96N2O9Si3 — CID 155783712

IUPAC[(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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)[C@@H]1O[C@H]1C[C@](C)(/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C\[C@@H]1C)O[Si](CC)(CC)CC
InChIInChI=1S/C51H96N2O9Si3/c1-16-43(61-64(20-5,21-6)22-7)41(13)48-44(57-48)38-50(14,62-65(23-8,24-9)25-10)31-26-27-39(11)47-40(12)28-29-45(58-49(55)53-35-33-52-34-36-53)51(15,56)32-30-42(37-46(54)59-47)60-63(17-2,18-3)19-4/h26-29,31,40-45,47-48,52,56H,16-25,30,32-38H2,1-15H3/b29-28-,31-26+,39-27+/t40-,41+,42+,43-,44-,45-,47+,48-,50-,51+/m0/s1
InChIKeyFMDBDBIIWZWZFS-VOGWNWGZSA-N
MW965.59 g/mol
LogP11.70
Rot. Bonds24

About [(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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 155783712) has the molecular formula C51H96N2O9Si3 and a molecular weight of 965.59 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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 CID155783712
Molecular FormulaC51H96N2O9Si3
Molecular Weight965.59 g/mol
Exact Mass964.64
IUPAC Name[(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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)[C@@H]1O[C@H]1C[C@](C)(/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C\[C@@H]1C)O[Si](CC)(CC)CC
InChIInChI=1S/C51H96N2O9Si3/c1-16-43(61-64(20-5,21-6)22-7)41(13)48-44(57-48)38-50(14,62-65(23-8,24-9)25-10)31-26-27-39(11)47-40(12)28-29-45(58-49(55)53-35-33-52-34-36-53)51(15,56)32-30-42(37-46(54)59-47)60-63(17-2,18-3)19-4/h26-29,31,40-45,47-48,52,56H,16-25,30,32-38H2,1-15H3/b29-28-,31-26+,39-27+/t40-,41+,42+,43-,44-,45-,47+,48-,50-,51+/m0/s1
InChIKeyFMDBDBIIWZWZFS-VOGWNWGZSA-N
XLogP11.70
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.59
LogP ≤ 511.70
H-Bond Donors ≤ 52
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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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 155783712) is [(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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)[C@@H]1O[C@H]1C[C@](C)(/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(O)[C@@H](OC(=O)N2CCNCC2)/C=C\[C@@H]1C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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 FMDBDBIIWZWZFS-VOGWNWGZSA-N. The full InChI is InChI=1S/C51H96N2O9Si3/c1-16-43(61-64(20-5,21-6)22-7)41(13)48-44(57-48)38-50(14,62-65(23-8,24-9)25-10)31-26-27-39(11)47-40(12)28-29-45(58-49(55)53-35-33-52-34-36-53)51(15,56)32-30-42(37-46(54)59-47)60-63(17-2,18-3)19-4/h26-29,31,40-45,47-48,52,56H,16-25,30,32-38H2,1-15H3/b29-28-,31-26+,39-27+/t40-,41+,42+,43-,44-,45-,47+,48-,50-,51+/m0/s1.
What are the key properties of [(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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 965.59 g/mol, XLogP of 11.70, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4Z,6S,7R,10R)-7-hydroxy-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2S,3S)-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 155783712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).