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

C60H107F3N2O10Si3 — CID 123656998

IUPAC[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@](C)(C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC(=O)C(F)(F)F)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)C=C[C@@H]1C)O[Si](CC)(CC)CC
InChIInChI=1S/C60H107F3N2O10Si3/c1-16-50(74-77(20-5,21-6)22-7)47(13)55-51(69-55)44-58(14,75-78(23-8,24-9)25-10)37-30-31-45(11)54-46(12)34-35-52(70-57(68)65-41-39-64(40-42-65)48-32-28-26-27-29-33-48)59(15,72-56(67)60(61,62)63)38-36-49(43-53(66)71-54)73-76(17-2,18-3)19-4/h30-31,34-35,37,46-52,54-55H,16-29,32-33,36,38-44H2,1-15H3/t46-,47+,49+,50-,51+,52-,54+,55+,58-,59+/m0/s1
InChIKeyFJMRPBMQJHUWHO-WDLHEDOPSA-N
MW1157.77 g/mol
LogP15.25
Rot. Bonds26

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

[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 123656998) has the molecular formula C60H107F3N2O10Si3 and a molecular weight of 1157.77 g/mol. Its IUPAC name is [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
PubChem CID123656998
Molecular FormulaC60H107F3N2O10Si3
Molecular Weight1157.77 g/mol
Exact Mass1156.72
IUPAC Name[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@](C)(C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC(=O)C(F)(F)F)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)C=C[C@@H]1C)O[Si](CC)(CC)CC
InChIInChI=1S/C60H107F3N2O10Si3/c1-16-50(74-77(20-5,21-6)22-7)47(13)55-51(69-55)44-58(14,75-78(23-8,24-9)25-10)37-30-31-45(11)54-46(12)34-35-52(70-57(68)65-41-39-64(40-42-65)48-32-28-26-27-29-33-48)59(15,72-56(67)60(61,62)63)38-36-49(43-53(66)71-54)73-76(17-2,18-3)19-4/h30-31,34-35,37,46-52,54-55H,16-29,32-33,36,38-44H2,1-15H3/t46-,47+,49+,50-,51+,52-,54+,55+,58-,59+/m0/s1
InChIKeyFJMRPBMQJHUWHO-WDLHEDOPSA-N
XLogP15.25
TPSA125.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.77
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate with MolForge

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Related Compounds

[(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
[(4Z)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
CID 23069848
[(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
[(4E)-7-(1-ethoxyethoxy)-3,7-dimethyl-2-[(2E,4E)-6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] 4-prop-2-enylpiperazine-1-carboxylate
CID 87220443
[(2S,3S,4E,6S,7R,10R)-7-[(1S)-1-ethoxyethoxy]-3,7-dimethyl-2-[(2E,4E,6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-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] acetate
CID 175882673
[10-hydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
CID 91412737
[3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-piperidin-1-ylethyl)carbamate
CID 90874937
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate
CID 23069738
[3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate
CID 91519212
[(2S,3S,6S,7R,10R)-7-methoxy-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-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] acetate
CID 123694608
[(4Z)-10-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 23069788
[3,7-dimethyl-2-[6-methyl-6-triethylsilyloxy-7-[3-(3-triethylsilyloxypentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] N-(2-morpholin-4-ylethyl)carbamate
CID 90998376

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The IUPAC name of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 123656998) is [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.
What is the SMILES notation for [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The canonical SMILES for [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is CC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@](C)(C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC(=O)C(F)(F)F)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)C=C[C@@H]1C)O[Si](CC)(CC)CC.
What is the InChIKey of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The InChIKey is FJMRPBMQJHUWHO-WDLHEDOPSA-N. The full InChI is InChI=1S/C60H107F3N2O10Si3/c1-16-50(74-77(20-5,21-6)22-7)47(13)55-51(69-55)44-58(14,75-78(23-8,24-9)25-10)37-30-31-45(11)54-46(12)34-35-52(70-57(68)65-41-39-64(40-42-65)48-32-28-26-27-29-33-48)59(15,72-56(67)60(61,62)63)38-36-49(43-53(66)71-54)73-76(17-2,18-3)19-4/h30-31,34-35,37,46-52,54-55H,16-29,32-33,36,38-44H2,1-15H3/t46-,47+,49+,50-,51+,52-,54+,55+,58-,59+/m0/s1.
What are the key properties of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 1157.77 g/mol, XLogP of 15.25, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6R)-6-methyl-6-triethylsilyloxy-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-10-triethylsilyloxy-7-(2,2,2-trifluoroacetyl)oxy-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 123656998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).