(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

C60H100O14Si2 — CID 73355943

IUPAC(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C60H100O14Si2/c1-21-35(2)51-38(5)27-28-59(72-51)33-44-30-43(71-59)26-25-37(4)50(36(3)23-22-24-42-34-65-55-52(73-75(17,18)57(9,10)11)39(6)29-45(56(61)68-44)60(42,55)62)69-48-31-46(63-15)53(40(7)66-48)70-49-32-47(64-16)54(41(8)67-49)74-76(19,20)58(12,13)14/h22-25,27-29,35-36,38,40-41,43-55,62H,21,26,30-34H2,1-20H3/b23-22+,37-25+,42-24+/t35-,36-,38-,40-,41-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,55+,59+,60+/m0/s1
InChIKeyDEQDHRIBEMNOJS-NRJQPXADSA-N
MW1101.62 g/mol
LogP11.44
Rot. Bonds12

About (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one

(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (PubChem CID 73355943) has the molecular formula C60H100O14Si2 and a molecular weight of 1101.62 g/mol. Its IUPAC name is (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.

Molecular Properties

Compound Name(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
PubChem CID73355943
Molecular FormulaC60H100O14Si2
Molecular Weight1101.62 g/mol
Exact Mass1100.67
IUPAC Name(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
SMILESCC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChIInChI=1S/C60H100O14Si2/c1-21-35(2)51-38(5)27-28-59(72-51)33-44-30-43(71-59)26-25-37(4)50(36(3)23-22-24-42-34-65-55-52(73-75(17,18)57(9,10)11)39(6)29-45(56(61)68-44)60(42,55)62)69-48-31-46(63-15)53(40(7)66-48)70-49-32-47(64-16)54(41(8)67-49)74-76(19,20)58(12,13)14/h22-25,27-29,35-36,38,40-41,43-55,62H,21,26,30-34H2,1-20H3/b23-22+,37-25+,42-24+/t35-,36-,38-,40-,41-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,55+,59+,60+/m0/s1
InChIKeyDEQDHRIBEMNOJS-NRJQPXADSA-N
XLogP11.44
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.62
LogP ≤ 511.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The IUPAC name of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one (CID 73355943) is (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.
What is the SMILES notation for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The canonical SMILES for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.
What is the InChIKey of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
The InChIKey is DEQDHRIBEMNOJS-NRJQPXADSA-N. The full InChI is InChI=1S/C60H100O14Si2/c1-21-35(2)51-38(5)27-28-59(72-51)33-44-30-43(71-59)26-25-37(4)50(36(3)23-22-24-42-34-65-55-52(73-75(17,18)57(9,10)11)39(6)29-45(56(61)68-44)60(42,55)62)69-48-31-46(63-15)53(40(7)66-48)70-49-32-47(64-16)54(41(8)67-49)74-76(19,20)58(12,13)14/h22-25,27-29,35-36,38,40-41,43-55,62H,21,26,30-34H2,1-20H3/b23-22+,37-25+,42-24+/t35-,36-,38-,40-,41-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,55+,59+,60+/m0/s1.
What are the key properties of (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one?
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one has a molecular weight of 1101.62 g/mol, XLogP of 11.44, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21'-[tert-butyl(dimethyl)silyl]oxy-12'-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-24'-hydroxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one is sourced from PubChem (CID 73355943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).