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4-Hydroxyestriol

CAT: 0926-KCA02132-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-KCA02132-02Size:10 mg
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CAS Number
60021-32-1
Smiles
CC12CCC3C (C1CC (C2O) O) CCC4=C3C=CC (=C4O) O
Molecular Formula
C18H24O4
Molecular Weight
304.4 g/mol
Controlled
No

Chemical Information

Estra-1,3,5(10)-triene-3,4,16,17-tetrol, (16alpha,17beta)-

structure

CAS Number60021-32-1
PubChem CID194095
IUPAC Name(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,16,17-tetrol
Molecular FormulaC18H24O4
Molecular Weight304.4
XLogP2.1
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count22
Formal Charge0
Complexity441
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4O)O
InChI
InChI=1S/C18H24O4/c1-18-7-6-10-9-4-5-14(19)16(21)12(9)3-2-11(10)13(18)8-15(20)17(18)22/h4-5,10-11,13,15,17,19-22H,2-3,6-8H2,1H3/t10-,11-,13+,15-,17+,18+/m1/s1
InChIKey
KKXSCWWODCABHQ-OZPBLJIJSA-N
Chemical Structure
2D Structure
2D structure of Estra-1,3,5(10)-triene-3,4,16,17-tetrol, (16alpha,17beta)-
CAS: 60021-32-1
CID: 194095
Formula: C18H24O4
MW: 304.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.4
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass304.16745924
Monoisotopic Mass304.16745924
Topological Polar Surface Area80.9 Ų
Heavy Atom Count22
Formal Charge0
Complexity441
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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