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113579-07-0 | 24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oic acid, 3,21-dihydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9β,13α,20α,21β)-
CAS No: 113579-07-0 Catalog No: AG00092A MDL No:
Product Description
Catalog Number:
AG00092A
Chemical Name:
24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oic acid, 3,21-dihydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9β,13α,20α,21β)-
CAS Number:
113579-07-0
Molecular Formula:
C30H38O5
Molecular Weight:
478.6197
IUPAC Name:
methyl 3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
InChI:
InChI=1S/C30H38O5/c1-16-13-27(3)15-23(32)30(6,26(34)35-7)14-22(27)29(5)11-10-28(4)19(24(16)29)9-8-18-17(2)25(33)21(31)12-20(18)28/h8-9,12,22-23,32-33H,10-11,13-15H2,1-7H3
InChI Key:
AKILTDMBUDIAST-UHFFFAOYSA-N
SMILES:
COC(=O)C1(C)CC2C(CC1O)(C)CC(=C1C2(C)CCC2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
478.272g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
478.629g/mol
Monoisotopic Mass:
478.272g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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