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15019-25-7 | 21-Norchola-5,20(22),23-triene-24-carboxylic acid, 3β,20-dihydroxy-, δ-lactone, acetate (8CI)
CAS No: 15019-25-7 Catalog No: AG001MET MDL No:
Product Description
Catalog Number:
AG001MET
Chemical Name:
21-Norchola-5,20(22),23-triene-24-carboxylic acid, 3β,20-dihydroxy-, δ-lactone, acetate (8CI)
CAS Number:
15019-25-7
Molecular Formula:
C26H34O4
Molecular Weight:
410.5458
IUPAC Name:
[10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C26H34O4/c1-16(27)29-18-11-13-25(2)17(15-18)7-8-19-20-9-10-22(23-5-4-6-24(28)30-23)26(20,3)14-12-21(19)25/h4-7,18-22H,8-15H2,1-3H3
InChI Key:
WWKWBPKFSWOFGE-UHFFFAOYSA-N
SMILES:
CC(=O)OC1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2c2cccc(=O)o2)C)C1)C
NSC Number:
106562
Properties
Complexity:
851
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.246g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.554g/mol
Monoisotopic Mass:
410.246g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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