sodium 2-{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]acetamido}ethane-1-sulfonate

Compound number:
MolPort-039-141-087
CAS number: 11006-55-6
IUPAC:
sodium 2-{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]acetamido}ethane-1-sulfonate
IUPAC traditional:
sodium 2-{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]acetamido}ethanesulfonate
SMILES:
[Na+].C[C@H](CCC(=O)NCC(=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:
PUODKHBECQMSKY-QZWBFCFVSA-M
Molecular formula:
C28H47N2NaO8S
Molecular weight: 594.74
Solubility: not available

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Supplier Catalogue Data


Catalog: Building blocks Ships out: 2 business days Purity: n/a
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More Information

Compound Identifiers
Compound number: MolPort-039-141-087
CAS number: 11006-55-6

Names, Synonyms and 3rd Party Identifiers
Name: MFCD00036243
Sodium tauroglycocholate

InChI
InChI: 1S/C28H48N2O8S.Na/c1-16(4-7-24(34)30-15-25(35)29-10-11-39(36,37)38)19-5-6-20-26-21(14-23(33)28(19,20)3)27(2)9-8-18(31)12-17(27)13-22(26)32;/h16-23,26,31-33H,4-15H2,1-3H3,(H,29,35)(H,30,34)(H,36,37,38);/q;+1/p-1/t16-,17?,18-,19-,20+,21+,22-,23+,26+,27+,28-;/m1./s1
InChI key: PUODKHBECQMSKY-QZWBFCFVSA-M

Calculated Properties
Molecular formula: C28H47N2NaO8S
Molecular weight: 594.74

Other

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2020 MolPort, v3.33, release date 22-01-2020 14:00 (+0200). All rights reserved.
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