dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate

C63H86O16Si2 — CID 101438507

IUPACdimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(OCC#C[C@@H]4C[C@H](OCc5ccc(OC)cc5)[C@@]5(OCc6ccccc6)C[C@@H](OC)O[C@H]5O4)=C(C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C63H86O16Si2/c1-12-80(13-2,14-3)78-49-36-50(79-81(15-4,16-5)17-6)61(57(64)68-10)41-72-54-53(43(7)55-60(49,56(54)61)42-75-63(55,58(65)69-11)74-40-45-27-22-19-23-28-45)70-34-24-29-48-35-51(71-38-46-30-32-47(66-8)33-31-46)62(37-52(67-9)77-59(62)76-48)73-39-44-25-20-18-21-26-44/h18-23,25-28,30-33,48-52,54-56,59H,12-17,34-42H2,1-11H3/t48-,49+,50-,51+,52+,54+,55+,56-,59-,60-,61+,62+,63+/m1/s1
InChIKeyIHXVNFNOFPGHKB-BNEPJZIDSA-N
MW1155.54 g/mol
LogP10.43
Rot. Bonds25

About dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate

dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate (PubChem CID 101438507) has the molecular formula C63H86O16Si2 and a molecular weight of 1155.54 g/mol. Its IUPAC name is dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
PubChem CID101438507
Molecular FormulaC63H86O16Si2
Molecular Weight1155.54 g/mol
Exact Mass1154.55
IUPAC Namedimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(OCC#C[C@@H]4C[C@H](OCc5ccc(OC)cc5)[C@@]5(OCc6ccccc6)C[C@@H](OC)O[C@H]5O4)=C(C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32
InChIInChI=1S/C63H86O16Si2/c1-12-80(13-2,14-3)78-49-36-50(79-81(15-4,16-5)17-6)61(57(64)68-10)41-72-54-53(43(7)55-60(49,56(54)61)42-75-63(55,58(65)69-11)74-40-45-27-22-19-23-28-45)70-34-24-29-48-35-51(71-38-46-30-32-47(66-8)33-31-46)62(37-52(67-9)77-59(62)76-48)73-39-44-25-20-18-21-26-44/h18-23,25-28,30-33,48-52,54-56,59H,12-17,34-42H2,1-11H3/t48-,49+,50-,51+,52+,54+,55+,56-,59-,60-,61+,62+,63+/m1/s1
InChIKeyIHXVNFNOFPGHKB-BNEPJZIDSA-N
XLogP10.43
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.54
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate with MolForge

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Related Compounds

3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate
CID 23660696
dimethyl (1S,4S,5R,6S,8R,11S,12R,14S,15R)-6-methyl-7-oxo-4-phenylmethoxy-6-prop-2-enyl-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 100950263
dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-12,14-dihydroxy-6-[1-[(2S,4R,6S)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]propa-1,2-dienyl]-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 11181879
dimethyl (1S,4S,5R,6R,8R,11S,12R,14S,15R)-6-[1-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-methylsulfanylcarbothioyloxy-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]propa-1,2-dienyl]-12-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6-methyl-7-oxo-4-phenylmethoxy-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
CID 23660862
2-O-methyl 2-O'-(2-trimethylsilylethyl) (1R,3S,5R,6S)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-7-oxabicyclo[4.1.0]heptane-2,2-dicarboxylate
CID 101002969
trans-methyl (1S,2R)-2-butoxy-1-(2-phenylethynyl)cyclopropane-1-carboxylate
CID 15467190
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-oxo-3-phenylpropanoyl)oxy-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11263118
[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate
CID 177485352
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
[(2S,3R,4R,5R)-2-[(3S,4S,5R,6S)-4,5-diacetyloxy-6-phenylmethoxyoxan-3-yl]oxy-4,5-bis(triethylsilyloxy)oxan-3-yl] 4-methoxybenzoate
CID 10509650
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[3-(furan-2-yl)-3-oxopropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-12-phenylmethoxycarbonyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 15459707
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11007332

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate (CID 101438507) is dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate is CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@@]2(C(=O)OC)CO[C@H]3C(OCC#C[C@@H]4C[C@H](OCc5ccc(OC)cc5)[C@@]5(OCc6ccccc6)C[C@@H](OC)O[C@H]5O4)=C(C)[C@@H]4[C@@](OCc5ccccc5)(C(=O)OC)OC[C@@]14[C@@H]32.
What is the InChIKey of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
The InChIKey is IHXVNFNOFPGHKB-BNEPJZIDSA-N. The full InChI is InChI=1S/C63H86O16Si2/c1-12-80(13-2,14-3)78-49-36-50(79-81(15-4,16-5)17-6)61(57(64)68-10)41-72-54-53(43(7)55-60(49,56(54)61)42-75-63(55,58(65)69-11)74-40-45-27-22-19-23-28-45)70-34-24-29-48-35-51(71-38-46-30-32-47(66-8)33-31-46)62(37-52(67-9)77-59(62)76-48)73-39-44-25-20-18-21-26-44/h18-23,25-28,30-33,48-52,54-56,59H,12-17,34-42H2,1-11H3/t48-,49+,50-,51+,52+,54+,55+,56-,59-,60-,61+,62+,63+/m1/s1.
What are the key properties of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate?
dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate has a molecular weight of 1155.54 g/mol, XLogP of 10.43, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate is sourced from PubChem (CID 101438507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).