Cholestane-26-thioic acid, 3,7,24-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,24R,25R)-

CAS Registry Number®

211363-15-4
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CAS Name

Cholestane-26-thioic acid, 3,7,24-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,24R,25R)-

Molecular Formula

C48H80N7O20P3S

Molecular Mass

1200.17

Cite this Page

Cholestane-26-thioic acid, 3,7,24-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,24R,25R)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=211363-15-4 (retrieved 2024-09-19) (CAS RN: 211363-15-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1

InChIKey

InChIKey=SZBMUAIJWNJARR-UIZKVWQNSA-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](CC[C@H]([C@H](C(SCCNC(CCNC([C@@H](C(COP(OP(OC[C@@H]5[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O5)N6C=7C(N=C6)=C(N)N=CN7)(=O)O)(=O)O)(C)C)O)=O)=O)=O)C)O)C)[H])[H]

Canonical SMILES

O=C(NCCSC(=O)C(C)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(N6C=NC=7C(=NC=NC76)N)C(O)C5OP(=O)(O)O

Other Names for this Substance

  • Cholestane-26-thioic acid, 3,7,24-trihydroxy-, S-ester with coenzyme A, (3α,5β,7α,24R,25R)-