2-Methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl]phenyl (3α,5β,7β)-3,7-dihydroxycholan-24-oate

CAS Registry Number®

401519-96-8
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CAS Name

2-Methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl]phenyl (3α,5β,7β)-3,7-dihydroxycholan-24-oate

Molecular Formula

C38H55NO10

Molecular Mass

685.84

Cite this Page

2-Methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl]phenyl (3α,5β,7β)-3,7-dihydroxycholan-24-oate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=401519-96-8 (retrieved 2024-04-25) (CAS RN: 401519-96-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1

InChIKey

InChIKey=WTAVOESJEWSDJC-OBOLPPCUSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)[C@](C[C@@H]3O)(C[C@H](O)CC4)[H])(CC1)[H])[H])(CC[C@@]2([C@@H](CCC(OC5=C(OC)C=C(/C=C/C(OCCCCON(=O)=O)=O)C=C5)=O)C)[H])[H]

Canonical SMILES

O=C(OCCCCON(=O)=O)C=CC1=CC=C(OC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)C(OC)=C1

Other Names for this Substance

  • Cholan-24-oic acid, 3,7-dihydroxy-, 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl]phenyl ester, (3α,5β,7β)-
  • 2-Methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxo-1-propen-1-yl]phenyl (3α,5β,7β)-3,7-dihydroxycholan-24-oate
  • NCX 1000

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