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Estriol 17-sulfate

CAT: 0926-SBA02821-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SBA02821-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
42028-21-7
MDL Number
MFCD29049452
Smiles
CC1=CC (=C (C=C1) CC (=O) O) N
Molecular Formula
C18H24O6S
Molecular Weight
368.40 g/mol
Controlled
No

Chemical Information

Estriol 17-sulfate

Estriol 17-sulfate is a steroid sulfate.

CAS Number42028-21-7
PubChem CID135126
IUPAC Name[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
Molecular FormulaC18H24O6S
Molecular Weight368.4
XLogP2.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity616
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKey
HTAOZBHEZQGPLH-ZXXIGWHRSA-N
Chemical Structure
2D Structure
2D structure of Estriol 17-sulfate
CAS: 42028-21-7
CID: 135126
Formula: C18H24O6S
MW: 368.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.4
XLogP32.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass368.12935965
Monoisotopic Mass368.12935965
Topological Polar Surface Area112 Ų
Heavy Atom Count25
Formal Charge0
Complexity616
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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