Siroheme

CAS Registry Number®

52553-42-1

CAS Name

Siroheme

Molecular Formula

C42H36FeN4O16.8H

Cite this Page

Siroheme.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=52553-42-1 (retrieved 2024-12-26) (CAS RN: 52553-42-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2

InChIKey

InChIKey=DLKSSIHHLYNIKN-UHFFFAOYSA-L

SMILES

C(CC([O-])=O)C1C=2[N]=3[Fe+2]45[N]=6C(C(CCC([O-])=O)C(CC([O-])=O)(C)C6C2)=CC=7[N-]4C(C=C8[N-]5C(=CC3C1(CC([O-])=O)C)C(CC([O-])=O)=C8CCC([O-])=O)=C(CCC([O-])=O)C7CC([O-])=O.[H+]

Canonical SMILES

[H+].O=C([O-])CC1=C2C=C3[N]4=C(C=C5[N]6=C(C=C7C(=C(C8=CC(=C1CCC(=O)[O-])[N-]2[Fe+2]46[N-]87)CCC(=O)[O-])CC(=O)[O-])C(C)(CC(=O)[O-])C5CCC(=O)[O-])C(C)(CC(=O)[O-])C3CCC(=O)[O-]

Other Names for this Substance

  • Ferrate(8-), [(12S,13S,17S,18S)-2,8,13,18-tetrakis(carboxymethyl)-12,13,17,18-tetrahydro-13,18-dimethyl-21H,22H-porphine-3,7,12,17-tetrapropanoato(10-)-κN21,κN22,κN23,κN24]-, hydrogen (1:8), (SP-4-2)-
  • Ferrate(8-), [3,8,13,17-tetrakis(carboxymethyl)-7,8,12,13-tetrahydro-8,13-dimethyl-21H,23H-porphine-2,7,12,18-tetrapropanoato(10-)-κN21,κN22,κN23,κN24]-, octahydrogen, [SP-4-2-[7S-(7α,8β,12α,13β)]]-
  • Ferrate(8-), [(12S,13S,17S,18S)-2,8,13,18-tetrakis(carboxymethyl)-12,13,17,18-tetrahydro-13,18-dimethyl-21H,22H-porphine-3,7,12,17-tetrapropanoato(10-)-κN21,κN22,κN23,κN24]-, octahydrogen, (SP-4-2)-
  • Siroheme

Deleted or Replaced CAS Registry Numbers

66006-55-1

CAS INSIGHTSTM
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