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100940-55-4

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Basic Information
CAS No.: 100940-55-4
Name: ESTRIOL TRISULFATE TRISODIUM SALT
Molecular Structure:
Molecular Structure of 100940-55-4 (ESTRIOL TRISULFATE TRISODIUM SALT)
Formula: C18H21Na3O12S3
Molecular Weight: 594.52
Synonyms: Estriol trisulfate trisodium salt;
EINECS: 604-604-1
Melting Point: >300°C
Hazard Symbols: Xn
Risk Codes: 40
Safety: 22-36
PSA: 224.43000
LogP: 3.92480
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  • Estra-1,3,5(10)-triene-3,16,17-triol,tris(hydrogen sulfate), trisodium salt, (16a,17b)- (9CI)

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Specification

The systematic name of Estriol trisulfate trisodium salt is trisodium [(8R,9S,13S,14S,16R,17R)-13-methyl-3,16-disulfonatooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate. With the CAS registry number 100940-55-4, it is also named as Estra-1,3,5[10]-triene-3,16,17-triol tris(hydrogensulfate) trisodium salt. The product's category is Steroids. In addition, its molecular formula is C18H21Na3O12S3 and molecular weight is 594.52.

People can use the following data to convert to the molecule structure.
(1)SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
(2)InChI: InChI=1/C18H24O12S3.3Na/c1-18-7-6-13-12-5-3-11(28-31(19,20)21)8-10(12)2-4-14(13)15(18)9-16(29-32(22,23)24)17(18)30-33(25,26)27;;;/h3,5,8,13-17H,2,4,6-7,9H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t13-,14-,15+,16-,17+,18+;;;/m1.../s1
(3)InChIKey: ACUPNXAJMLSZES-KWQMXJOKBK
(4)Std. InChI: InChI=1S/C18H24O12S3.3Na/c1-18-7-6-13-12-5-3-11(28-31(19,20)21)8-10(12)2-4-14(13)15(18)9-16(29-32(22,23)24)17(18)30-33(25,26)27;;;/h3,5,8,13-17H,2,4,6-7,9H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t13-,14-,15+,16-,17+,18+;;;/m1.../s1
(5)Std. InChIKey: ACUPNXAJMLSZES-NXOIHXQRSA-K