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13885-31-9 | Estra-1,3,5(10)-trien-3-ol, 17-(1-cyclohexen-1-yloxy)-, propanoate, (17β)- (9CI)
CAS No: 13885-31-9 Catalog No: AG0019PE MDL No:
Product Description
Catalog Number:
AG0019PE
Chemical Name:
Estra-1,3,5(10)-trien-3-ol, 17-(1-cyclohexen-1-yloxy)-, propanoate, (17β)- (9CI)
CAS Number:
13885-31-9
Molecular Formula:
C27H36O3
Molecular Weight:
408.5729
IUPAC Name:
[(8R,9S,13S,14S,17S)-17-(cyclohexen-1-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate
InChI:
InChI=1S/C27H36O3/c1-3-26(28)30-20-10-12-21-18(17-20)9-11-23-22(21)15-16-27(2)24(23)13-14-25(27)29-19-7-5-4-6-8-19/h7,10,12,17,22-25H,3-6,8-9,11,13-16H2,1-2H3/t22-,23-,24+,25+,27+/m1/s1
InChI Key:
VYAXJSIVAVEVHF-RYIFMDQWSA-N
SMILES:
CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1=CCCCC1)C
UNII:
G9VC23W7W0
Properties
Complexity:
669
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
408.266g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.582g/mol
Monoisotopic Mass:
408.266g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
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