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114577-03-6 | Pregn-4-ene-21-carboxylic acid, 6,7-epoxy-3,17-dihydroxy-, γ-lactone, (3β,6β,7β,17α)- (9CI)
CAS No: 114577-03-6 Catalog No: AG000EQE MDL No:
Product Description
Catalog Number:
AG000EQE
Chemical Name:
Pregn-4-ene-21-carboxylic acid, 6,7-epoxy-3,17-dihydroxy-, γ-lactone, (3β,6β,7β,17α)- (9CI)
CAS Number:
114577-03-6
Molecular Formula:
C22H30O4
Molecular Weight:
358.4712
IUPAC Name:
(1R,2R,4S,7S,10R,11S,14S,15R,18S)-7-hydroxy-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene-15,5'-oxolane]-2'-one
InChI:
InChI=1S/C22H30O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h11-14,17-19,23H,3-10H2,1-2H3/t12-,13-,14-,17+,18-,19+,20+,21-,22+/m0/s1
InChI Key:
XQXVYVWEJOZZCR-IQYOSELVSA-N
SMILES:
O[C@H]1CC[C@]2(C(=C1)[C@@H]1O[C@@H]1[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C
Properties
Complexity:
715
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
358.214g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
358.478g/mol
Monoisotopic Mass:
358.214g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
59.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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