[(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate

C43H64N2O14Si — CID 176899493

IUPAC[(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate
SMILESCC[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C\[C@@H]1C
InChIInChI=1S/C43H64N2O14Si/c1-13-34(57-40(48)30-21-31(44(51)52)23-32(22-30)45(53)54)28(4)39-35(56-39)25-42(9,49)19-14-15-26(2)38-27(3)16-17-36(55-29(5)46)43(10,50)20-18-33(24-37(47)58-38)59-60(11,12)41(6,7)8/h14-17,19,21-23,27-28,33-36,38-39,49-50H,13,18,20,24-25H2,1-12H3/b17-16-,19-14+,26-15+/t27-,28+,33+,34-,35+,36-,38+,39+,42-,43+/m0/s1
InChIKeyJSPVNHPKDVIIGN-NRFVKQFUSA-N
MW861.07 g/mol
LogP7.85
Rot. Bonds15

About [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate

[(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate (PubChem CID 176899493) has the molecular formula C43H64N2O14Si and a molecular weight of 861.07 g/mol. Its IUPAC name is [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate
PubChem CID176899493
Molecular FormulaC43H64N2O14Si
Molecular Weight861.07 g/mol
Exact Mass860.41
IUPAC Name[(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate
SMILESCC[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C\[C@@H]1C
InChIInChI=1S/C43H64N2O14Si/c1-13-34(57-40(48)30-21-31(44(51)52)23-32(22-30)45(53)54)28(4)39-35(56-39)25-42(9,49)19-14-15-26(2)38-27(3)16-17-36(55-29(5)46)43(10,50)20-18-33(24-37(47)58-38)59-60(11,12)41(6,7)8/h14-17,19,21-23,27-28,33-36,38-39,49-50H,13,18,20,24-25H2,1-12H3/b17-16-,19-14+,26-15+/t27-,28+,33+,34-,35+,36-,38+,39+,42-,43+/m0/s1
InChIKeyJSPVNHPKDVIIGN-NRFVKQFUSA-N
XLogP7.85
TPSA227.40 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate (CID 176899493) is [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate is CC[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C\[C@@H]1C.
What is the InChIKey of [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate?
The InChIKey is JSPVNHPKDVIIGN-NRFVKQFUSA-N. The full InChI is InChI=1S/C43H64N2O14Si/c1-13-34(57-40(48)30-21-31(44(51)52)23-32(22-30)45(53)54)28(4)39-35(56-39)25-42(9,49)19-14-15-26(2)38-27(3)16-17-36(55-29(5)46)43(10,50)20-18-33(24-37(47)58-38)59-60(11,12)41(6,7)8/h14-17,19,21-23,27-28,33-36,38-39,49-50H,13,18,20,24-25H2,1-12H3/b17-16-,19-14+,26-15+/t27-,28+,33+,34-,35+,36-,38+,39+,42-,43+/m0/s1.
What are the key properties of [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate?
[(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate has a molecular weight of 861.07 g/mol, XLogP of 7.85, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(2R,3R)-3-[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-10-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-hydroxy-2-methylhepta-3,5-dienyl]oxiran-2-yl]pentan-3-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 176899493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).