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sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonate dihydrate

Compound number:
MolPort-028-960-262
CAS number: 345909-26-4
IUPAC:
sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonate dihydrate
IUPAC traditional:
sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethanesulfonate dihydrate
SMILES:
O.O.[Na+].C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI key:
GYRLGILDCKQBJF-SSGBDSDUSA-M
Molecular formula:
C26H48NNaO9S
Molecular weight: 573.72

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Supplier Catalogue Data


Catalog: Building blocks Ships out: 2 business days Purity: 98% (ELSD)
Last updated: this week In warehouse: 405.00 g
Pack size Ships out Price Qty
1 g March 26, 2019 25.00 USD
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5 g March 26, 2019 94.00 USD
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10 g March 26, 2019 163.00 USD
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More Information

Compound Identifiers
Compound number: MolPort-028-960-262
CAS number: 345909-26-4

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000006858503
ZINC000008214684
MFCD00150132
Sodium taurocholate dihydrate

InChI
InChI: 1S/C26H45NO7S.Na.2H2O/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29;;;/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34);;2*1H2/q;+1;;/p-1/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-;;;/m1.../s1
InChI key: GYRLGILDCKQBJF-SSGBDSDUSA-M

Calculated Properties
Molecular formula: C26H48NNaO9S
Molecular weight: 573.72

Other

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2018 MolPort, v2.66, release date 05-03-2019 15:00 (+0200). All rights reserved.
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