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87686-36-0 | 24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oicacid, 3,21-dihydroxy-9,13,15-trimethyl-2,22-dioxo-, methyl ester, (9b,13a,20a,21b)-
CAS No: 87686-36-0 Catalog No: AG004K86 MDL No:
Product Description
Catalog Number:
AG004K86
Chemical Name:
24,25,26,27-Tetranoroleana-1(10),3,5,7,14-pentaen-29-oicacid, 3,21-dihydroxy-9,13,15-trimethyl-2,22-dioxo-, methyl ester, (9b,13a,20a,21b)-
CAS Number:
87686-36-0
Molecular Formula:
C30H36O6
Molecular Weight:
492.6032
IUPAC Name:
methyl 3,10-dihydroxy-2,4a,6,6a,9,14a-hexamethyl-4,11-dioxo-1,3,5,13,14,14b-hexahydropicene-2-carboxylate
InChI:
InChI=1S/C30H36O6/c1-15-13-29(5)21(14-30(6,26(35)36-7)25(34)24(29)33)28(4)11-10-27(3)18(22(15)28)9-8-17-16(2)23(32)20(31)12-19(17)27/h8-9,12,21,25,32,34H,10-11,13-14H2,1-7H3
InChI Key:
JBKXDADFFNVBTG-UHFFFAOYSA-N
SMILES:
COC(=O)C1(C)CC2C3(C)CCC4(C(=CC=C5C4=CC(=O)C(=C5C)O)C3=C(CC2(C(=O)C1O)C)C)C
Properties
Complexity:
1290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
492.251g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
492.612g/mol
Monoisotopic Mass:
492.251g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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