5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate

C36H48N2O10Si — CID 10654061

IUPAC5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c2c(c1OC(C)=O)N1C[C@H]3[C@@H](C1[C@@]2(C=O)COCO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C
InChIInChI=1S/C36H48N2O10Si/c1-22(40)47-30-24(32(41)43-8)16-26(45-18-23-14-12-11-13-15-23)27-29(30)37-17-25-28(38(25)33(42)48-34(2,3)4)31(37)36(27,19-39)20-44-21-46-49(9,10)35(5,6)7/h11-16,19,25,28,31H,17-18,20-21H2,1-10H3/t25-,28-,31?,36-,38?/m0/s1
InChIKeyIKBKXWAQUBELSZ-XFFFONRGSA-N
MW696.87 g/mol
LogP5.60
Rot. Bonds11

About 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate

5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate (PubChem CID 10654061) has the molecular formula C36H48N2O10Si and a molecular weight of 696.87 g/mol. Its IUPAC name is 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate
PubChem CID10654061
Molecular FormulaC36H48N2O10Si
Molecular Weight696.87 g/mol
Exact Mass696.31
IUPAC Name5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate
SMILESCOC(=O)c1cc(OCc2ccccc2)c2c(c1OC(C)=O)N1C[C@H]3[C@@H](C1[C@@]2(C=O)COCO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C
InChIInChI=1S/C36H48N2O10Si/c1-22(40)47-30-24(32(41)43-8)16-26(45-18-23-14-12-11-13-15-23)27-29(30)37-17-25-28(38(25)33(42)48-34(2,3)4)31(37)36(27,19-39)20-44-21-46-49(9,10)35(5,6)7/h11-16,19,25,28,31H,17-18,20-21H2,1-10H3/t25-,28-,31?,36-,38?/m0/s1
InChIKeyIKBKXWAQUBELSZ-XFFFONRGSA-N
XLogP5.60
TPSA129.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-tert-butyl 12-O-methyl (4S,6R,8R)-11-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
CID 10558393
5-O-tert-butyl 12-O-methyl (4S,6R,7R,8R)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),10,12-triene-5,12-dicarboxylate
CID 10627077
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
CID 57186045
methyl 1-[[(2S,3S)-3-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridin-2-yl]methyl]-3-formyl-4-phenylmethoxyindole-6-carboxylate
CID 10506694
3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-4-(4-phenylmethoxyphenyl)-2H-pyrrole-1-carboxylate
CID 57160145
tert-butyl (3S,4R,5R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46209836
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
methyl 5-bromo-2,4-bis(phenylmethoxy)-3-(tritert-butylsilyloxymethyl)benzoate
CID 123962491
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate (CID 10654061) is 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate is COC(=O)c1cc(OCc2ccccc2)c2c(c1OC(C)=O)N1C[C@H]3[C@@H](C1[C@@]2(C=O)COCO[Si](C)(C)C(C)(C)C)N3C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate?
The InChIKey is IKBKXWAQUBELSZ-XFFFONRGSA-N. The full InChI is InChI=1S/C36H48N2O10Si/c1-22(40)47-30-24(32(41)43-8)16-26(45-18-23-14-12-11-13-15-23)27-29(30)37-17-25-28(38(25)33(42)48-34(2,3)4)31(37)36(27,19-39)20-44-21-46-49(9,10)35(5,6)7/h11-16,19,25,28,31H,17-18,20-21H2,1-10H3/t25-,28-,31?,36-,38?/m0/s1.
What are the key properties of 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate?
5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate has a molecular weight of 696.87 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 12-O-methyl (4S,6R,8R)-13-acetyloxy-8-[[tert-butyl(dimethyl)silyl]oxymethoxymethyl]-8-formyl-10-phenylmethoxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(13),9,11-triene-5,12-dicarboxylate is sourced from PubChem (CID 10654061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).