[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate

C53H73ClO11SSi — CID 102418601

IUPAC[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CC[C@H](Cl)C[C@@H](C)C(=C)[C@@H](O)C[C@@H]1O[C@H](C[C@@H](COC(C)=O)OC(C)=O)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C53H73ClO11SSi/c1-36(30-41(54)27-28-49-37(2)31-42(64-49)20-19-29-62-67(53(6,7)8,45-23-15-11-16-24-45)46-25-17-12-18-26-46)38(3)48(57)33-50-47(35-66(58,59)44-21-13-10-14-22-44)52(60-9)51(65-50)32-43(63-40(5)56)34-61-39(4)55/h10-18,21-26,36,41-43,47-52,57H,2-3,19-20,27-35H2,1,4-9H3/t36-,41+,42+,43+,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyVRNLHAWBLAWWEJ-AOWJDMDTSA-N
MW981.76 g/mol
LogP8.54
Rot. Bonds25

About [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate

[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate (PubChem CID 102418601) has the molecular formula C53H73ClO11SSi and a molecular weight of 981.76 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate
PubChem CID102418601
Molecular FormulaC53H73ClO11SSi
Molecular Weight981.76 g/mol
Exact Mass980.43
IUPAC Name[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CC[C@H](Cl)C[C@@H](C)C(=C)[C@@H](O)C[C@@H]1O[C@H](C[C@@H](COC(C)=O)OC(C)=O)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C53H73ClO11SSi/c1-36(30-41(54)27-28-49-37(2)31-42(64-49)20-19-29-62-67(53(6,7)8,45-23-15-11-16-24-45)46-25-17-12-18-26-46)38(3)48(57)33-50-47(35-66(58,59)44-21-13-10-14-22-44)52(60-9)51(65-50)32-43(63-40(5)56)34-61-39(4)55/h10-18,21-26,36,41-43,47-52,57H,2-3,19-20,27-35H2,1,4-9H3/t36-,41+,42+,43+,47+,48+,49+,50+,51-,52-/m1/s1
InChIKeyVRNLHAWBLAWWEJ-AOWJDMDTSA-N
XLogP8.54
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.76
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate with MolForge

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Related Compounds

(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-4-methyl-3-methylideneoctan-2-ol;3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-tert-butyl-diphenylsilane;tert-butyl acetate
CID 160654504
3-[(2S,5S)-5-[(3R,5R,7S)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 134990892
(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
CID 161462593
(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 11490586
(4R)-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
CID 58077855
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
CID 88913790
tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
CID 158591323
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
CID 11212760
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370605
[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056817
propyl 3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]-2,2-dimethylpropanoate
CID 175257934
3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 118056812

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate (CID 102418601) is [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate is C=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CC[C@H](Cl)C[C@@H](C)C(=C)[C@@H](O)C[C@@H]1O[C@H](C[C@@H](COC(C)=O)OC(C)=O)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate?
The InChIKey is VRNLHAWBLAWWEJ-AOWJDMDTSA-N. The full InChI is InChI=1S/C53H73ClO11SSi/c1-36(30-41(54)27-28-49-37(2)31-42(64-49)20-19-29-62-67(53(6,7)8,45-23-15-11-16-24-45)46-25-17-12-18-26-46)38(3)48(57)33-50-47(35-66(58,59)44-21-13-10-14-22-44)52(60-9)51(65-50)32-43(63-40(5)56)34-61-39(4)55/h10-18,21-26,36,41-43,47-52,57H,2-3,19-20,27-35H2,1,4-9H3/t36-,41+,42+,43+,47+,48+,49+,50+,51-,52-/m1/s1.
What are the key properties of [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate?
[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate has a molecular weight of 981.76 g/mol, XLogP of 8.54, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate is sourced from PubChem (CID 102418601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).