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114020-41-6 | 24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oic acid, 3-hydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9β,13α,20α)-
CAS No: 114020-41-6 Catalog No: AG000AB0 MDL No:
Product Description
Catalog Number:
AG000AB0
Chemical Name:
24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oic acid, 3-hydroxy-9,13,15-trimethyl-2-oxo-, methyl ester, (9β,13α,20α)-
CAS Number:
114020-41-6
Molecular Formula:
C30H38O4
Molecular Weight:
462.6203
IUPAC Name:
methyl 10-hydroxy-2,4a,6,6a,9,14a-hexamethyl-11-oxo-3,4,5,13,14,14b-hexahydro-1H-picene-2-carboxylate
InChI:
InChI=1S/C30H38O4/c1-17-15-27(3)10-11-28(4,26(33)34-7)16-23(27)30(6)13-12-29(5)20(24(17)30)9-8-19-18(2)25(32)22(31)14-21(19)29/h8-9,14,23,32H,10-13,15-16H2,1-7H3
InChI Key:
CMKHWUBEVSIFHL-UHFFFAOYSA-N
SMILES:
COC(=O)C1(C)CCC2(C(C1)C1(C)CCC3(C(=CC=C4C3=CC(=O)C(=C4C)O)C1=C(C2)C)C)C
Properties
Complexity:
1180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
462.277g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
462.63g/mol
Monoisotopic Mass:
462.277g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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