Taurocholic acid sodium salt hydrate

• CAS: 345909-26-4
• Catalog Number: ACM345909264
• Category: Other Products
• Molecular Weight: 537.68 (anhydrous basis)
• Molecular Formula: C26H44NNaO7S·xH₂O
• Synonyms: Sodium taurocholate hydrate; 2-[(3α,7α,12α-Trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonic acid
• IUPAC Name: sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate
• Canonical SMILES: CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+]
• InChI: InChI=1S/C26H45NO7S.Na.H₂O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-;;/m1../s1
• InChI Key: RDAJAQDLEFHVNR-NEMAEHQESA-M
• Melting Point: 230 °C
• Solubility: Soluble in water (50 mg/mL), clear
• Appearance: Powder
• Complexity: 897
• Covalently-Bonded Unit Count: 3
• Defined Atom Stereocenter Count: 11
• EC Number: 205-653-7
• Exact Mass: 555.28418288
• Formal Charge: 0
• Heavy Atom Count: 37
• Hydrogen Bond Acceptor Count: 8
• Hydrogen Bond Donor Count: 5
• Isomeric SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]
• MDL Number: MFCD00150819
• Monoisotopic Mass: 555.28418288
• Rotatable Bond Count: 7
• Shipping: Ambient temperature
• Storage Conditions: Room temperature
• Topological Polar Surface Area: 156 Ų

Custom Q&A

What is the molecular formula of taurocholic acid sodium salt hydrate?

The molecular formula of taurocholic acid sodium salt hydrate is C26H46NNaO8S.

What is the molecular weight of taurocholic acid sodium salt hydrate?

The molecular weight of taurocholic acid sodium salt hydrate is 555.7 g/mol.

What are some synonyms for taurocholic acid sodium salt hydrate?

Some synonyms for taurocholic acid sodium salt hydrate include Sodium taurocholate hydrate and sodium taurocholate monohydrate.

What is the IUPAC name of taurocholic acid sodium salt hydrate?

The IUPAC name of taurocholic acid sodium salt hydrate is sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate;hydrate.

What is the InChIKey of taurocholic acid sodium salt hydrate?

The InChIKey of taurocholic acid sodium salt hydrate is RDAJAQDLEFHVNR-NEMAEHQESA-M.

What is the Canonical SMILES of taurocholic acid sodium salt hydrate?

The Canonical SMILES of taurocholic acid sodium salt hydrate is CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C.O.[Na+].

What is the CAS number of taurocholic acid sodium salt hydrate?

The CAS number of taurocholic acid sodium salt hydrate is 312693-83-7.

What is the hydrogen bond donor count of taurocholic acid sodium salt hydrate?

The hydrogen bond donor count of taurocholic acid sodium salt hydrate is 5.

How many defined atom stereocenter counts are there in taurocholic acid sodium salt hydrate?

There are 11 defined atom stereocenter counts in taurocholic acid sodium salt hydrate.

When was taurocholic acid sodium salt hydrate last modified?

Taurocholic acid sodium salt hydrate was last modified on December 30, 2023.