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Estradiol 3-sulfamate

CAT: 0926-XGA37752-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XGA37752-01Size:5 mg
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CAS Number
172377-52-5
MDL Number
MFCD00947822
Smiles
CC12CCC3C (C1CCC2O) CCC4=C3C=CC (=C4) OS (=O) (=O) N
Molecular Formula
C18H25NO4S
Molecular Weight
351.5 g/mol
Controlled
No

Chemical Information

Estradiol sulfamate
CAS Number172377-52-5
PubChem CID6918339
IUPAC Name[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
Molecular FormulaC18H25NO4S
Molecular Weight351.5
XLogP1.9
Topological Polar Surface Area98
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity588
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI
InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1
InChIKey
YXYXCSOJKUAPJI-ZBRFXRBCSA-N
Chemical Structure
2D Structure
2D structure of Estradiol sulfamate
CAS: 172377-52-5
CID: 6918339
Formula: C18H25NO4S
MW: 351.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.5
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass351.15042945
Monoisotopic Mass351.15042945
Topological Polar Surface Area98 Ų
Heavy Atom Count24
Formal Charge0
Complexity588
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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