N-[3-[(3S,4R,5R)-3-Butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]-N′-[3-O-(phenylmethyl)-6-O-sulfo-β-D-glucopyranosyl]urea

CAS Registry Number®

1025216-57-2
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CAS Name

N-[3-[(3S,4R,5R)-3-Butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]-N′-[3-O-(phenylmethyl)-6-O-sulfo-β-D-glucopyranosyl]urea

Molecular Formula

C38H51N3O12S2

Molecular Mass

805.95

Cite this Page

N-[3-[(3S,4R,5R)-3-Butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]-N′-[3-O-(phenylmethyl)-6-O-sulfo-β-D-glucopyranosyl]urea.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=1025216-57-2 (retrieved 2024-05-03) (CAS RN: 1025216-57-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1

InChIKey

InChIKey=ULVBLFBUTQMAGZ-RTNCXNSASA-N

SMILES

O[C@@H]1[C@@H](C=2C(S(=O)(=O)C[C@]1(CCCC)CC)=CC=C(N(C)C)C2)C3=CC(NC(N[C@H]4[C@H](O)[C@@H](OCC5=CC=CC=C5)[C@H](O)[C@@H](COS(=O)(=O)O)O4)=O)=CC=C3

Canonical SMILES

O=C(NC1=CC=CC(=C1)C2C3=CC(=CC=C3S(=O)(=O)CC(CC)(CCCC)C2O)N(C)C)NC4OC(COS(=O)(=O)O)C(O)C(OCC=5C=CC=CC5)C4O

Other Names for this Substance

  • Urea, N-[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]-N′-[3-O-(phenylmethyl)-6-O-sulfo-β-D-glucopyranosyl]-
  • N-[3-[(3S,4R,5R)-3-Butyl-7-(dimethylamino)-3-ethyl-2,3,4,5-tetrahydro-4-hydroxy-1,1-dioxido-1-benzothiepin-5-yl]phenyl]-N′-[3-O-(phenylmethyl)-6-O-sulfo-β-D-glucopyranosyl]urea
  • Volixibat
  • SHP 626

Deleted or Replaced CAS Registry Numbers

1193738-43-0

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