methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

C34H48O8Si — CID 11650217

IUPACmethyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@]2(COCc2ccccc2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21C[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H48O8Si/c1-21(35)40-26-15-16-34-25-14-13-23-17-32(25,18-24(23)42-43(6,7)31(2,3)4)27(29(36)38-5)28(34)33(26,30(37)41-34)20-39-19-22-11-9-8-10-12-22/h8-12,23-28H,13-20H2,1-7H3/t23-,24+,25-,26-,27-,28-,32-,33+,34-/m1/s1
InChIKeyTULBUEPWYXEPIH-GWFCYHPASA-N
MW612.84 g/mol
LogP5.83
Rot. Bonds8

About methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate

methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (PubChem CID 11650217) has the molecular formula C34H48O8Si and a molecular weight of 612.84 g/mol. Its IUPAC name is methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
PubChem CID11650217
Molecular FormulaC34H48O8Si
Molecular Weight612.84 g/mol
Exact Mass612.31
IUPAC Namemethyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@]2(COCc2ccccc2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21C[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H48O8Si/c1-21(35)40-26-15-16-34-25-14-13-23-17-32(25,18-24(23)42-43(6,7)31(2,3)4)27(29(36)38-5)28(34)33(26,30(37)41-34)20-39-19-22-11-9-8-10-12-22/h8-12,23-28H,13-20H2,1-7H3/t23-,24+,25-,26-,27-,28-,32-,33+,34-/m1/s1
InChIKeyTULBUEPWYXEPIH-GWFCYHPASA-N
XLogP5.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-6-[tert-butyl(dimethyl)silyl]oxy-12-hydroxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 11678606
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
methyl (1R,2R,5S,6S,8R,9S,10R,11S,12S)-12-acetyloxy-6,11-dimethyl-7,16-dioxo-5-phenylselanyl-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 10076470
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate
CID 10839731
(3S)-3-bromo-1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]-4-phenylmethoxybutan-2-one
CID 100947243
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 176541833
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The IUPAC name of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate (CID 11650217) is methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The canonical SMILES for methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is COC(=O)[C@H]1[C@H]2[C@@]3(CC[C@@H](OC(C)=O)[C@]2(COCc2ccccc2)C(=O)O3)[C@@H]2CC[C@@H]3C[C@@]21C[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
The InChIKey is TULBUEPWYXEPIH-GWFCYHPASA-N. The full InChI is InChI=1S/C34H48O8Si/c1-21(35)40-26-15-16-34-25-14-13-23-17-32(25,18-24(23)42-43(6,7)31(2,3)4)27(29(36)38-5)28(34)33(26,30(37)41-34)20-39-19-22-11-9-8-10-12-22/h8-12,23-28H,13-20H2,1-7H3/t23-,24+,25-,26-,27-,28-,32-,33+,34-/m1/s1.
What are the key properties of methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate?
methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate has a molecular weight of 612.84 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R,6S,8R,9S,10R,11S,12R)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-16-oxo-11-(phenylmethoxymethyl)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate is sourced from PubChem (CID 11650217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).