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Estrone Impurity 9

CAT: 1596-AR-E10487-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10487-06Size:250 Units
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CAS Number
124650-99-3
Molecular Formula
C26H37NO3
Molecular Weight
411.59
API Name
Estrone

Chemical Information

17-(N,N-Diisopropylcarboxamide)estra-1,3,5(10)-triene-3-carboxylic acid

structure given in first source

CAS Number124650-99-3
PubChem CID195410
IUPAC Name(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
Molecular FormulaC26H37NO3
Molecular Weight411.6
XLogP5.8
Topological Polar Surface Area57.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity665
SMILES
CC(C)N(C(C)C)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)C(=O)O)C
InChI
InChI=1S/C26H37NO3/c1-15(2)27(16(3)4)24(28)23-11-10-22-21-9-6-17-14-18(25(29)30)7-8-19(17)20(21)12-13-26(22,23)5/h7-8,14-16,20-23H,6,9-13H2,1-5H3,(H,29,30)/t20-,21-,22+,23-,26+/m1/s1
InChIKey
VXKTZBKORWNMBL-OPMJLWCUSA-N
Chemical Structure
2D Structure
2D structure of 17-(N,N-Diisopropylcarboxamide)estra-1,3,5(10)-triene-3-carboxylic acid
CAS: 124650-99-3
CID: 195410
Formula: C26H37NO3
MW: 411.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight411.6
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass411.27734404
Monoisotopic Mass411.27734404
Topological Polar Surface Area57.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity665
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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