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Home > Other Building Blocks > 121714-74-7
121714-74-7 | Cholesta-5,8,22-trien-7-one, 3-hydroxy-, (3β,22E)-
CAS No: 121714-74-7 Catalog No: AG0015MX MDL No:
Product Description
Catalog Number:
AG0015MX
Chemical Name:
Cholesta-5,8,22-trien-7-one, 3-hydroxy-, (3β,22E)-
CAS Number:
121714-74-7
Molecular Formula:
C27H40O2
Molecular Weight:
396.6053
IUPAC Name:
(3S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
InChI:
InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-22,28H,7,9-15H2,1-5H3/b8-6+/t18-,20+,21-,22+,26+,27-/m1/s1
InChI Key:
AYNFEPVYJBGXLS-ODMVIQNVSA-N
SMILES:
CC(C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C
Properties
Complexity:
769
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
1
Exact Mass:
396.303g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
396.615g/mol
Monoisotopic Mass:
396.303g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
Literature
| Title | Journal |
|---|---|
| 26,27-cyclosterols and other polyoxygenated sterols from a marine sponge Topsentia sp. | Journal of natural products 20061201 |
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