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160954-07-4 | Ergosta-2,24-dien-26-oic acid, 5,6,21,22,27-pentahydroxy-1-oxo-, δ-lactone, (5α,6β,22R)-
CAS No: 160954-07-4 Catalog No: AG001VIZ MDL No:
Product Description
Catalog Number:
AG001VIZ
Chemical Name:
Ergosta-2,24-dien-26-oic acid, 5,6,21,22,27-pentahydroxy-1-oxo-, δ-lactone, (5α,6β,22R)-
CAS Number:
160954-07-4
Molecular Formula:
C28H40O7
Molecular Weight:
488.6130
IUPAC Name:
(2R)-2-[(1R)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
InChI:
InChI=1S/C28H40O7/c1-15-11-22(35-25(33)17(15)13-29)18(14-30)20-7-6-19-16-12-24(32)28(34)9-4-5-23(31)27(28,3)21(16)8-10-26(19,20)2/h4-5,16,18-22,24,29-30,32,34H,6-14H2,1-3H3/t16-,18-,19-,20+,21-,22+,24+,26-,27-,28-/m0/s1
InChI Key:
UCOUIXCKSZUAKU-STRWUSEESA-N
SMILES:
OCC([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(C2([C@]1(C)C(=O)C=CC2)O)O)C1CC(=C(C(=O)O1)CO)C
Properties
Complexity:
970
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
488.277g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
488.621g/mol
Monoisotopic Mass:
488.277g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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