tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C44H65NO10S — CID 118050347

IUPACtert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@H]4CN(C(=O)OC(C)(C)C)C(C)(C)O4)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C44H65NO10S/c1-11-21-50-22-15-16-32-24-30(3)37(51-32)20-19-33-23-29(2)31(4)38(52-33)26-39-36(28-56(47,48)35-17-13-12-14-18-35)41(49-10)40(53-39)25-34-27-45(44(8,9)54-34)42(46)55-43(5,6)7/h11-18,29,32-34,36-41H,1,3-4,19-28H2,2,5-10H3/b16-15+/t29-,32+,33+,34+,36+,37+,38-,39+,40-,41-/m1/s1
InChIKeyYUERRIISCTYTTC-SKLUFEBQSA-N
MW800.07 g/mol
LogP7.61
Rot. Bonds16

About tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 118050347) has the molecular formula C44H65NO10S and a molecular weight of 800.07 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID118050347
Molecular FormulaC44H65NO10S
Molecular Weight800.07 g/mol
Exact Mass799.43
IUPAC Nametert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@H]4CN(C(=O)OC(C)(C)C)C(C)(C)O4)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1
InChIInChI=1S/C44H65NO10S/c1-11-21-50-22-15-16-32-24-30(3)37(51-32)20-19-33-23-29(2)31(4)38(52-33)26-39-36(28-56(47,48)35-17-13-12-14-18-35)41(49-10)40(53-39)25-34-27-45(44(8,9)54-34)42(46)55-43(5,6)7/h11-18,29,32-34,36-41H,1,3-4,19-28H2,2,5-10H3/b16-15+/t29-,32+,33+,34+,36+,37+,38-,39+,40-,41-/m1/s1
InChIKeyYUERRIISCTYTTC-SKLUFEBQSA-N
XLogP7.61
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.07
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate 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

1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[2-[3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 138643400
(2S)-1-amino-3-[(3R,4S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 154993910
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol
CID 122545177
(2S)-1-amino-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 122545176
tert-butyl (5S)-5-[[(2R,4S,5S)-3-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-5-(2-oxoethyl)oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 121342651
3-[(2S,4R,6S)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
CID 130359020
3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[4-methyl-3-methylidene-6-[4-methylidene-3-[(E)-4-prop-2-enoxybut-2-enoxy]hexyl]oxan-2-yl]methyl]oxolan-2-yl]propane-1,2-diol
CID 155032562
3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 159153718
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
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
(1S)-1-(benzenesulfonyl)-1-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-triethylsilyloxybut-3-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]propan-2-one
CID 131749843
[(5R,8S)-10-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]-8-hydroxy-7-methylidenedecan-5-yl] methanesulfonate
CID 130354962

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 118050347) is tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CCOC/C=C/[C@H]1CC(=C)[C@H](CC[C@H]2C[C@@H](C)C(=C)[C@@H](C[C@@H]3O[C@H](C[C@H]4CN(C(=O)OC(C)(C)C)C(C)(C)O4)[C@H](OC)[C@H]3CS(=O)(=O)c3ccccc3)O2)O1.
What is the InChIKey of tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YUERRIISCTYTTC-SKLUFEBQSA-N. The full InChI is InChI=1S/C44H65NO10S/c1-11-21-50-22-15-16-32-24-30(3)37(51-32)20-19-33-23-29(2)31(4)38(52-33)26-39-36(28-56(47,48)35-17-13-12-14-18-35)41(49-10)40(53-39)25-34-27-45(44(8,9)54-34)42(46)55-43(5,6)7/h11-18,29,32-34,36-41H,1,3-4,19-28H2,2,5-10H3/b16-15+/t29-,32+,33+,34+,36+,37+,38-,39+,40-,41-/m1/s1.
What are the key properties of tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 800.07 g/mol, XLogP of 7.61, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 118050347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).