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79647-25-9 | Indeno[7',1':6,7,8]phenanthro[3,4-b]oxirene-2,3-diol,1a,2,3,6,7,11c-hexahydro-8-methyl-, [1aS-(1aa,2b,3a,11ca)]- (9CI)
CAS No: 79647-25-9 Catalog No: AG00514R MDL No:
Product Description
Catalog Number:
AG00514R
Chemical Name:
Indeno[7',1':6,7,8]phenanthro[3,4-b]oxirene-2,3-diol,1a,2,3,6,7,11c-hexahydro-8-methyl-, [1aS-(1aa,2b,3a,11ca)]- (9CI)
CAS Number:
79647-25-9
Molecular Formula:
C21H18O3
Molecular Weight:
318.3658
IUPAC Name:
17-methyl-9-oxahexacyclo[12.6.1.02,12.05,11.08,10.018,21]henicosa-1(21),2(12),3,5(11),13,15,17-heptaene-6,7-diol
InChI:
InChI=1S/C21H18O3/c1-9-2-3-10-8-15-12(13-6-4-11(9)16(10)13)5-7-14-17(15)20-21(24-20)19(23)18(14)22/h2-3,5,7-8,18-23H,4,6H2,1H3
InChI Key:
IVHWSXJFXWPPMY-UHFFFAOYSA-N
SMILES:
OC1C(O)C2OC2c2c1ccc1c2cc2c3c1CCc3c(cc2)C
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.126g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.372g/mol
Monoisotopic Mass:
318.126g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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