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263844-80-0 | Lup-20(29)-en-28-oic acid, 3-(acetyloxy)-27-hydroxy-, methyl ester, (3α)- (9CI)
CAS No: 263844-80-0 Catalog No: AG002SZ3 MDL No:MFCD17214840
Product Description
Catalog Number:
AG002SZ3
Chemical Name:
Lup-20(29)-en-28-oic acid, 3-(acetyloxy)-27-hydroxy-, methyl ester, (3α)- (9CI)
CAS Number:
263844-80-0
MDL Number:
MFCD17214840
IUPAC Name:
methyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
InChI:
InChI=1S/C33H52O5/c1-20(2)22-11-16-32(28(36)37-8)17-18-33(19-34)23(27(22)32)9-10-25-30(6)14-13-26(38-21(3)35)29(4,5)24(30)12-15-31(25,33)7/h22-27,34H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26?,27+,30-,31+,32-,33-/m0/s1
InChI Key:
XQEGNJRCYISSOX-DBWROOMJSA-N
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
528.381g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
528.774g/mol
Monoisotopic Mass:
528.381g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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