[(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate

C55H60N2O9SSi2 — CID 56642112

IUPAC[(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate
SMILESCOc1c2c(c(OC)c3c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc13)/C(=N/NS(C)(=O)=O)C1=C2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C55H60N2O9SSi2/c1-35(58)63-51-46-44(50(52-55(51,8)64-52)66-69(54(5,6)7,38-29-20-14-21-30-38)39-31-22-15-23-32-39)43-45(47(46)56-57-67(11,59)60)49(62-10)42-40(48(43)61-9)33-24-34-41(42)65-68(53(2,3)4,36-25-16-12-17-26-36)37-27-18-13-19-28-37/h12-34,50-52,57H,1-11H3/b56-47-/t50-,51+,52-,55+/m0/s1
InChIKeyDAWCEBMYCJUUAT-ONESQNSVSA-N
MW981.33 g/mol
LogP7.86
Rot. Bonds13

About [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate

[(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate (PubChem CID 56642112) has the molecular formula C55H60N2O9SSi2 and a molecular weight of 981.33 g/mol. Its IUPAC name is [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate
PubChem CID56642112
Molecular FormulaC55H60N2O9SSi2
Molecular Weight981.33 g/mol
Exact Mass980.36
IUPAC Name[(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate
SMILESCOc1c2c(c(OC)c3c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc13)/C(=N/NS(C)(=O)=O)C1=C2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O
InChIInChI=1S/C55H60N2O9SSi2/c1-35(58)63-51-46-44(50(52-55(51,8)64-52)66-69(54(5,6)7,38-29-20-14-21-30-38)39-31-22-15-23-32-39)43-45(47(46)56-57-67(11,59)60)49(62-10)42-40(48(43)61-9)33-24-34-41(42)65-68(53(2,3)4,36-25-16-12-17-26-36)37-27-18-13-19-28-37/h12-34,50-52,57H,1-11H3/b56-47-/t50-,51+,52-,55+/m0/s1
InChIKeyDAWCEBMYCJUUAT-ONESQNSVSA-N
XLogP7.86
TPSA134.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.33
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate with MolForge

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Related Compounds

[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate
CID 56642113
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-methoxynaphthalene-2-carboxylate
CID 140692804
CID 88569468
CID 88569468
(3-benzhydryl-2-methoxyphenoxy)-tert-butyl-diphenylsilane
CID 173074395
N-[2-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyphenyl]methanesulfonamide
CID 101199405
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxynaphthalene-2-carboxylate
CID 123544517
[2-[3-[tert-butyl(diphenyl)silyl]oxy-2,6-difluorophenyl]-2-methoxyethyl] acetate
CID 150721790
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(2S,3R,4S,5R,6S)-4,5-bis[[tert-butyl(diphenyl)silyl]oxy]-3-iodo-6-methyloxan-2-yl] acetate
CID 101050608
[(1S,3S,4S,5R)-3-acetyloxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylcyclohexyl] acetate
CID 10863628
7-[tert-butyl(diphenyl)silyl]oxy-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol;[7-[tert-butyl(diphenyl)silyl]oxy-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl] acetate
CID 157438043
N-[(E)-[4-[tert-butyl(diphenyl)silyl]oxy-2,3-dihydroinden-1-ylidene]amino]-4-methylbenzenesulfonamide
CID 87787954

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate?
The IUPAC name of [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate (CID 56642112) is [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate.
What is the SMILES notation for [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate?
The canonical SMILES for [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate is COc1c2c(c(OC)c3c(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)cccc13)/C(=N/NS(C)(=O)=O)C1=C2[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2O[C@]2(C)[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate?
The InChIKey is DAWCEBMYCJUUAT-ONESQNSVSA-N. The full InChI is InChI=1S/C55H60N2O9SSi2/c1-35(58)63-51-46-44(50(52-55(51,8)64-52)66-69(54(5,6)7,38-29-20-14-21-30-38)39-31-22-15-23-32-39)43-45(47(46)56-57-67(11,59)60)49(62-10)42-40(48(43)61-9)33-24-34-41(42)65-68(53(2,3)4,36-25-16-12-17-26-36)37-27-18-13-19-28-37/h12-34,50-52,57H,1-11H3/b56-47-/t50-,51+,52-,55+/m0/s1.
What are the key properties of [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate?
[(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate has a molecular weight of 981.33 g/mol, XLogP of 7.86, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R,7R,9E)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-11,18-dimethoxy-6-methyl-9-(methylsulfonylhydrazinylidene)-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl] acetate is sourced from PubChem (CID 56642112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).