[(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate

C30H39N5O13 — CID 135013723

IUPAC[(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C2C([N+](=O)[O-])[C@@H]([C@@H]3O[C@@H]4OC(C)(C)OC4C4OC(C)(C)O[C@H]43)ON2Cc2ccccc2)C(N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C30H39N5O13/c1-14(36)40-13-17-21(41-15(2)37)18(32-33-31)22(42-17)19-20(35(38)39)23(48-34(19)12-16-10-8-7-9-11-16)24-25-26(45-29(3,4)44-25)27-28(43-24)47-30(5,6)46-27/h7-11,17-28H,12-13H2,1-6H3/t17-,18?,19?,20?,21?,22+,23+,24+,25+,26?,27?,28-/m1/s1
InChIKeyKEIDVFQCLQRIEW-NUMYYWTASA-N
MW677.66 g/mol
LogP2.15
Rot. Bonds9

About [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate

[(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate (PubChem CID 135013723) has the molecular formula C30H39N5O13 and a molecular weight of 677.66 g/mol. Its IUPAC name is [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate
PubChem CID135013723
Molecular FormulaC30H39N5O13
Molecular Weight677.66 g/mol
Exact Mass677.25
IUPAC Name[(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C2C([N+](=O)[O-])[C@@H]([C@@H]3O[C@@H]4OC(C)(C)OC4C4OC(C)(C)O[C@H]43)ON2Cc2ccccc2)C(N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C30H39N5O13/c1-14(36)40-13-17-21(41-15(2)37)18(32-33-31)22(42-17)19-20(35(38)39)23(48-34(19)12-16-10-8-7-9-11-16)24-25-26(45-29(3,4)44-25)27-28(43-24)47-30(5,6)46-27/h7-11,17-28H,12-13H2,1-6H3/t17-,18?,19?,20?,21?,22+,23+,24+,25+,26?,27?,28-/m1/s1
InChIKeyKEIDVFQCLQRIEW-NUMYYWTASA-N
XLogP2.15
TPSA212.35 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.66
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

2-benzyl-4-nitro-5-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 134925199
[(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate
CID 134969992
[(2R,5S)-3-acetyloxy-4-azido-5-[(5R)-2-benzyl-4-nitro-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate
CID 135013724
(3S,4S,5R)-2-benzyl-4-nitro-5-phenyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 21601041
(3R,4R,5R)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 21601047
(3S,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 21601048
(3S,4S,5S)-2-benzyl-4-nitro-3,5-bis[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 21601049
(3R,4S,5S)-2-benzyl-4-nitro-3-phenyl-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine
CID 100953302
[(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate
CID 101732183
[(3S,5S)-2-benzyl-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101842566

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate (CID 135013723) is [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C2C([N+](=O)[O-])[C@@H]([C@@H]3O[C@@H]4OC(C)(C)OC4C4OC(C)(C)O[C@H]43)ON2Cc2ccccc2)C(N=[N+]=[N-])C1OC(C)=O.
What is the InChIKey of [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate?
The InChIKey is KEIDVFQCLQRIEW-NUMYYWTASA-N. The full InChI is InChI=1S/C30H39N5O13/c1-14(36)40-13-17-21(41-15(2)37)18(32-33-31)22(42-17)19-20(35(38)39)23(48-34(19)12-16-10-8-7-9-11-16)24-25-26(45-29(3,4)44-25)27-28(43-24)47-30(5,6)46-27/h7-11,17-28H,12-13H2,1-6H3/t17-,18?,19?,20?,21?,22+,23+,24+,25+,26?,27?,28-/m1/s1.
What are the key properties of [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate?
[(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate has a molecular weight of 677.66 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-3-acetyloxy-4-azido-5-[(5S)-2-benzyl-4-nitro-5-[(6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-3-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135013723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).