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125180-43-0 | 3,6a-Methano-6aH-naphth[2,1-b]oxocin-9-carboxylic acid, tetradecahydro-3,9,12a-trimethyl-5-oxo-, (3S,6aS,8aS,9S,12aR,12bS)- (9CI)
CAS No: 125180-43-0 Catalog No: AG000NBH MDL No:
Product Description
Catalog Number:
AG000NBH
Chemical Name:
3,6a-Methano-6aH-naphth[2,1-b]oxocin-9-carboxylic acid, tetradecahydro-3,9,12a-trimethyl-5-oxo-, (3S,6aS,8aS,9S,12aR,12bS)- (9CI)
CAS Number:
125180-43-0
Molecular Formula:
C20H30O4
Molecular Weight:
334.4498
IUPAC Name:
5,9,13-trimethyl-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
InChI:
InChI=1S/C20H30O4/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)24-15(21)11-17/h13-14H,4-12H2,1-3H3,(H,22,23)
InChI Key:
BYSISWXEHVDGMT-UHFFFAOYSA-N
SMILES:
O=C1C[C@@]2(C)CC[C@@H]3[C@@](O1)(C2)CC[C@H]1[C@@]3(C)CCC[C@]1(C)C(=O)O
Properties
Complexity:
600
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.214g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.456g/mol
Monoisotopic Mass:
334.214g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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