[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)

C109H138N4O35S2 — CID 158914043

IUPAC[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1CC(C)=C(COC(=O)CC)C(C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC)[C@H]2Cc2ccccc2)O1.C=C=C(C)C[C@@H](O)CCC1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C.COC(C)C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC)[C@H]1Cc1ccccc1.O=S=O.O=S=O
InChIInChI=1S/C55H68N2O16.C33H36N2O11.C21H34O4.2O2S/c1-8-50(58)68-33-45-34(2)27-42(24-25-46-35(3)28-41(70-46)15-12-26-67-54(61)55(4,5)6)71-48(45)31-47-44(29-36-13-10-9-11-14-36)51(66-7)49(73-47)30-43(72-53(60)38-18-22-40(23-19-38)57(64)65)32-69-52(59)37-16-20-39(21-17-37)56(62)63;1-21(42-2)17-29-28(18-22-7-5-4-6-8-22)31(43-3)30(46-29)19-27(45-33(37)24-11-15-26(16-12-24)35(40)41)20-44-32(36)23-9-13-25(14-10-23)34(38)39;1-7-15(2)13-17(22)10-11-19-16(3)14-18(25-19)9-8-12-24-20(23)21(4,5)6;2*1-3-2/h9-11,13-14,16-23,41-44,46-49,51H,3,8,12,15,24-33H2,1-2,4-7H3;4-16,21,27-31H,17-20H2,1-3H3;17-19,22H,1,3,8-14H2,2,4-6H3;;/t41-,42-,43-,44-,46?,47-,48?,49+,51+;21?,27-,28-,29-,30+,31+;17-,18-,19?;;/m000../s1
InChIKeyJGZSSJJCZFMUIH-PGUOIIIJSA-N
MW2128.43 g/mol
LogP17.93
Rot. Bonds48

About [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)

[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide) (PubChem CID 158914043) has the molecular formula C109H138N4O35S2 and a molecular weight of 2128.43 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide).

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)
PubChem CID158914043
Molecular FormulaC109H138N4O35S2
Molecular Weight2128.43 g/mol
Exact Mass2126.86
IUPAC Name[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1CC(C)=C(COC(=O)CC)C(C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC)[C@H]2Cc2ccccc2)O1.C=C=C(C)C[C@@H](O)CCC1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C.COC(C)C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC)[C@H]1Cc1ccccc1.O=S=O.O=S=O
InChIInChI=1S/C55H68N2O16.C33H36N2O11.C21H34O4.2O2S/c1-8-50(58)68-33-45-34(2)27-42(24-25-46-35(3)28-41(70-46)15-12-26-67-54(61)55(4,5)6)71-48(45)31-47-44(29-36-13-10-9-11-14-36)51(66-7)49(73-47)30-43(72-53(60)38-18-22-40(23-19-38)57(64)65)32-69-52(59)37-16-20-39(21-17-37)56(62)63;1-21(42-2)17-29-28(18-22-7-5-4-6-8-22)31(43-3)30(46-29)19-27(45-33(37)24-11-15-26(16-12-24)35(40)41)20-44-32(36)23-9-13-25(14-10-23)34(38)39;1-7-15(2)13-17(22)10-11-19-16(3)14-18(25-19)9-8-12-24-20(23)21(4,5)6;2*1-3-2/h9-11,13-14,16-23,41-44,46-49,51H,3,8,12,15,24-33H2,1-2,4-7H3;4-16,21,27-31H,17-20H2,1-3H3;17-19,22H,1,3,8-14H2,2,4-6H3;;/t41-,42-,43-,44-,46?,47-,48?,49+,51+;21?,27-,28-,29-,30+,31+;17-,18-,19?;;/m000../s1
InChIKeyJGZSSJJCZFMUIH-PGUOIIIJSA-N
XLogP17.93
TPSA519.01 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002128.43
LogP ≤ 517.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide) (CID 158914043) is [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide).
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide) is C=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1CC(C)=C(COC(=O)CC)C(C[C@@H]2O[C@H](C[C@@H](COC(=O)c3ccc([N+](=O)[O-])cc3)OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC)[C@H]2Cc2ccccc2)O1.C=C=C(C)C[C@@H](O)CCC1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C.COC(C)C[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC)[C@H]1Cc1ccccc1.O=S=O.O=S=O.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)?
The InChIKey is JGZSSJJCZFMUIH-PGUOIIIJSA-N. The full InChI is InChI=1S/C55H68N2O16.C33H36N2O11.C21H34O4.2O2S/c1-8-50(58)68-33-45-34(2)27-42(24-25-46-35(3)28-41(70-46)15-12-26-67-54(61)55(4,5)6)71-48(45)31-47-44(29-36-13-10-9-11-14-36)51(66-7)49(73-47)30-43(72-53(60)38-18-22-40(23-19-38)57(64)65)32-69-52(59)37-16-20-39(21-17-37)56(62)63;1-21(42-2)17-29-28(18-22-7-5-4-6-8-22)31(43-3)30(46-29)19-27(45-33(37)24-11-15-26(16-12-24)35(40)41)20-44-32(36)23-9-13-25(14-10-23)34(38)39;1-7-15(2)13-17(22)10-11-19-16(3)14-18(25-19)9-8-12-24-20(23)21(4,5)6;2*1-3-2/h9-11,13-14,16-23,41-44,46-49,51H,3,8,12,15,24-33H2,1-2,4-7H3;4-16,21,27-31H,17-20H2,1-3H3;17-19,22H,1,3,8-14H2,2,4-6H3;;/t41-,42-,43-,44-,46?,47-,48?,49+,51+;21?,27-,28-,29-,30+,31+;17-,18-,19?;;/m000../s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide)?
[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide) has a molecular weight of 2128.43 g/mol, XLogP of 17.93, 48 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5S)-4-benzyl-5-[[(2S)-2-[2-[(5S)-5-[3-(2,2-dimethylpropanoyloxy)propyl]-3-methylideneoxolan-2-yl]ethyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]-3-methoxyoxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;[(2S)-3-[(2R,3R,4S,5S)-4-benzyl-3-methoxy-5-(2-methoxypropyl)oxolan-2-yl]-2-(4-nitrobenzoyl)oxypropyl] 4-nitrobenzoate;3-[(2S)-5-[(3S)-3-hydroxy-5-methylhepta-5,6-dienyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate;bis(sulfur dioxide) is sourced from PubChem (CID 158914043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).