[(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate

C43H38N8O20 — CID 125115669

IUPAC[(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H](CN[C@H]3[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H](OC(=O)c4ccccc4)O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]34)OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C43H38N8O20/c1-43(2)70-36-32(46-47-44)33(68-42(36)71-43)29(64-38(53)23-13-25(48(55)56)17-26(14-23)49(57)58)19-45-31-34-30(20-63-40(67-34)22-11-7-4-8-12-22)65-41(69-37(52)21-9-5-3-6-10-21)35(31)66-39(54)24-15-27(50(59)60)18-28(16-24)51(61)62/h3-18,29-36,40-42,45H,19-20H2,1-2H3/t29-,30+,31+,32-,33+,34+,35-,36+,40-,41+,42+/m0/s1
InChIKeyIVOAUHBQWJBAQT-BTQMCHJHSA-N
MW986.81 g/mol
LogP5.28
Rot. Bonds16

About [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate

[(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate (PubChem CID 125115669) has the molecular formula C43H38N8O20 and a molecular weight of 986.81 g/mol. Its IUPAC name is [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate
PubChem CID125115669
Molecular FormulaC43H38N8O20
Molecular Weight986.81 g/mol
Exact Mass986.22
IUPAC Name[(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate
SMILESCC1(C)O[C@H]2O[C@H]([C@H](CN[C@H]3[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H](OC(=O)c4ccccc4)O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]34)OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C43H38N8O20/c1-43(2)70-36-32(46-47-44)33(68-42(36)71-43)29(64-38(53)23-13-25(48(55)56)17-26(14-23)49(57)58)19-45-31-34-30(20-63-40(67-34)22-11-7-4-8-12-22)65-41(69-37(52)21-9-5-3-6-10-21)35(31)66-39(54)24-15-27(50(59)60)18-28(16-24)51(61)62/h3-18,29-36,40-42,45H,19-20H2,1-2H3/t29-,30+,31+,32-,33+,34+,35-,36+,40-,41+,42+/m0/s1
InChIKeyIVOAUHBQWJBAQT-BTQMCHJHSA-N
XLogP5.28
TPSA367.63 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.81
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate 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

[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
[(2R,4aR,6S,7R,8R,8aR)-7-azido-2-phenyl-8-(trifluoromethylsulfonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 11670967
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362
[(4aR,6S,7R,8R,8aS)-7-azido-8-hydroxy-2-naphthalen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 102239668
[(4aR,6S,7R,8S,8aS)-8-hydroxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 132532524
[(4aR,6R,7R,8S,8aR)-7-benzoyloxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 11834862
[(4aR,7R,8S,8aR)-7-benzoyloxy-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 102303245
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
methyl 2-[[(8R,8aR)-6-[[(3aR,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 58400234
methyl 2-[[(8R,8aR)-6-[[(6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]acetate
CID 58400173
[(2R,3R,4S,5R,6S)-2-[[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 102371933
[(4aR,6S,7R,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] nitrate
CID 177404156

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate (CID 125115669) is [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate is CC1(C)O[C@H]2O[C@H]([C@H](CN[C@H]3[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[C@@H](OC(=O)c4ccccc4)O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]34)OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[C@H](N=[N+]=[N-])[C@H]2O1.
What is the InChIKey of [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate?
The InChIKey is IVOAUHBQWJBAQT-BTQMCHJHSA-N. The full InChI is InChI=1S/C43H38N8O20/c1-43(2)70-36-32(46-47-44)33(68-42(36)71-43)29(64-38(53)23-13-25(48(55)56)17-26(14-23)49(57)58)19-45-31-34-30(20-63-40(67-34)22-11-7-4-8-12-22)65-41(69-37(52)21-9-5-3-6-10-21)35(31)66-39(54)24-15-27(50(59)60)18-28(16-24)51(61)62/h3-18,29-36,40-42,45H,19-20H2,1-2H3/t29-,30+,31+,32-,33+,34+,35-,36+,40-,41+,42+/m0/s1.
What are the key properties of [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate?
[(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate has a molecular weight of 986.81 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,6R,7S,8R,8aS)-8-[[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(3,5-dinitrobenzoyl)oxyethyl]amino]-6-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 125115669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).