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120028-82-2 | Benzo[a]pyrene-7,8-diol, 7,8,9,10-tetrahydro-1-nitro-, dibenzoate (ester), trans- (9CI)
CAS No: 120028-82-2 Catalog No: AG000Q3U MDL No:
Product Description
Catalog Number:
AG000Q3U
Chemical Name:
Benzo[a]pyrene-7,8-diol, 7,8,9,10-tetrahydro-1-nitro-, dibenzoate (ester), trans- (9CI)
CAS Number:
120028-82-2
Molecular Formula:
C34H23NO6
Molecular Weight:
541.5495
IUPAC Name:
[(7S,8S)-7-benzoyloxy-1-nitro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate
InChI:
InChI=1S/C34H23NO6/c36-33(21-7-3-1-4-8-21)40-29-18-16-24-25-14-15-26-28(35(38)39)17-13-20-11-12-23(31(25)30(20)26)19-27(24)32(29)41-34(37)22-9-5-2-6-10-22/h1-15,17,19,29,32H,16,18H2/t29-,32-/m0/s1
InChI Key:
GXBIJNSPOSRAJJ-NYDCQLBNSA-N
SMILES:
O=C(c1ccccc1)O[C@@H]1[C@H](CCc2c1cc1ccc3c4c1c2ccc4c(cc3)[N+](=O)[O-])OC(=O)c1ccccc1
Properties
Complexity:
982
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
541.153g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
541.559g/mol
Monoisotopic Mass:
541.153g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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