sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro(6,6,8,8-²H₄)-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonate

Compound number:
MolPort-044-727-652
IUPAC:
sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro(6,6,8,8-²H₄)-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonate
IUPAC traditional:
sodium 2-[(4R)-4-[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-dodecahydro(6,6,8,8-²H₄)-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethanesulfonate
SMILES:
[Na+].[2H]C1([2H])C[C@]2(C)[C@H]3C[C@H](O)[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@H](O)C[C@@H]2C([2H])([2H])[C@@H]1O)[C@H](C)CCC(=O)NCCS([O-])(=O)=O
InChI key:
JAJWGJBVLPIOOH-QPNQQDKZSA-M
Molecular formula:
C26H44NNaO7S
Molecular weight: 541.71

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Supplier Catalogue Data


Catalog: Screening compound Ships out: 20 business days Purity: >=99% deuterated forms (d1-d4)
Last updated: last month In warehouse: Unverified
Pack size Ships out Price Qty
1 mg July 24, 2019 134.52 USD
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5 mg July 24, 2019 566.40 USD
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More Information

Compound Identifiers
Compound number: MolPort-044-727-652

Names, Synonyms and 3rd Party Identifiers
2-[[(3?,5?,7?,12?)-3,7,12-trihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]amino]-ethanesulfonic acid, monosodium salt
Taurocholic Acid-d4 (sodium salt)

InChI
InChI: 1S/C26H45NO7S.Na/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);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;/m1./s1/i8D2,12D2;
InChI key: JAJWGJBVLPIOOH-QPNQQDKZSA-M

Calculated Properties
Molecular formula: C26H44NNaO7S
Molecular weight: 541.71

Other

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2019 MolPort, v3.03, release date 21-06-2019 17:00 (+0200). All rights reserved.
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