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138968-86-2 | Benzo[a]naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-
CAS No: 138968-86-2 Catalog No: AG0019Y3 MDL No:
Product Description
Catalog Number:
AG0019Y3
Chemical Name:
Benzo[a]naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-
CAS Number:
138968-86-2
Molecular Formula:
C30H30O7
Molecular Weight:
502.5550
IUPAC Name:
1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
InChI:
InChI=1S/C30H30O7/c1-4-5-6-7-14-10-15-8-9-17-18(22(15)27(34)23(14)29(36)37)13-20-25(26(17)33)28(35)24-19(30(20,2)3)11-16(31)12-21(24)32/h10-13,31-34H,4-9H2,1-3H3,(H,36,37)
InChI Key:
FUKMCLKFEWEFSC-UHFFFAOYSA-N
SMILES:
CCCCCc1cc2CCc3c(c2c(c1C(=O)O)O)cc1c(c3O)C(=O)c2c(C1(C)C)cc(cc2O)O
Properties
Complexity:
872
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.199g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
502.563g/mol
Monoisotopic Mass:
502.199g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
Literature
| Title | Journal |
|---|---|
| Molecular analysis of the benastatin biosynthetic pathway and genetic engineering of altered fatty acid-polyketide hybrids. | Journal of the American Chemical Society 20070509 |
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