[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate

C25H22BrN5O12 — CID 135867535

IUPAC[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)OC[C@@H]1OC(C)=O
InChIInChI=1S/C25H22BrN5O12/c1-11(32)41-20-10-40-25(23(43-13(3)34)22(20)42-12(2)33)29-18-9-19(31(38)39)17(26)8-16(18)21(24(29)35)28-27-14-4-6-15(7-5-14)30(36)37/h4-9,20,22-23,25,35H,10H2,1-3H3/b28-27+/t20-,22-,23+,25+/m0/s1
InChIKeyXENHEKAJFUNJBR-URDHESIYSA-N
MW664.38 g/mol
LogP4.67
Rot. Bonds8

About [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate

[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate (PubChem CID 135867535) has the molecular formula C25H22BrN5O12 and a molecular weight of 664.38 g/mol. Its IUPAC name is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate
PubChem CID135867535
Molecular FormulaC25H22BrN5O12
Molecular Weight664.38 g/mol
Exact Mass663.04
IUPAC Name[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)OC[C@@H]1OC(C)=O
InChIInChI=1S/C25H22BrN5O12/c1-11(32)41-20-10-40-25(23(43-13(3)34)22(20)42-12(2)33)29-18-9-19(31(38)39)17(26)8-16(18)21(24(29)35)28-27-14-4-6-15(7-5-14)30(36)37/h4-9,20,22-23,25,35H,10H2,1-3H3/b28-27+/t20-,22-,23+,25+/m0/s1
InChIKeyXENHEKAJFUNJBR-URDHESIYSA-N
XLogP4.67
TPSA224.29 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.38
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate (CID 135867535) is [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c3cc(Br)c([N+](=O)[O-])cc32)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate?
The InChIKey is XENHEKAJFUNJBR-URDHESIYSA-N. The full InChI is InChI=1S/C25H22BrN5O12/c1-11(32)41-20-10-40-25(23(43-13(3)34)22(20)42-12(2)33)29-18-9-19(31(38)39)17(26)8-16(18)21(24(29)35)28-27-14-4-6-15(7-5-14)30(36)37/h4-9,20,22-23,25,35H,10H2,1-3H3/b28-27+/t20-,22-,23+,25+/m0/s1.
What are the key properties of [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate?
[(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate has a molecular weight of 664.38 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6R)-4,5-diacetyloxy-6-[5-bromo-2-hydroxy-6-nitro-3-[(4-nitrophenyl)diazenyl]indol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 135867535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).