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163565-76-2 | Ergosta-8,24(28)-dien-26-oic acid, 7-hydroxy-4-methyl-3,11-dioxo-, (4α,5α,7β)-
CAS No: 163565-76-2 Catalog No: AG001U8B MDL No:
Product Description
Catalog Number:
AG001U8B
Chemical Name:
Ergosta-8,24(28)-dien-26-oic acid, 7-hydroxy-4-methyl-3,11-dioxo-, (4α,5α,7β)-
CAS Number:
163565-76-2
Molecular Formula:
C29H42O5
Molecular Weight:
470.6408
IUPAC Name:
(2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
InChI:
InChI=1S/C29H42O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21,23,31H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18+,19-,20+,21+,23+,28+,29-/m1/s1
InChI Key:
TWISSXUWVGIUBP-IRXLFGEOSA-N
SMILES:
CC(C(=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)[C@H]2C)C)C(=O)O
Properties
Complexity:
946
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
470.303g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
470.65g/mol
Monoisotopic Mass:
470.303g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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