A1H7S

[4-[(2-azanyl-4-oxidanylidene-1,3-thiazol-5-yl)methyl]phenyl] (4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate

Created: 2024-04-05
Last modified:  2024-10-09

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Chemical Details

Formal Charge0
Atom Count91
Chiral Atom Count11
Bond Count96
Aromatic Bond Count6
2D diagram of A1H7S
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Chemical Component Summary

Name[4-[(2-azanyl-4-oxidanylidene-1,3-thiazol-5-yl)methyl]phenyl] (4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
Systematic Name (OpenEye OEToolkits)[4-[(2-azanyl-4-oxidanylidene-1,3-thiazol-5-yl)methyl]phenyl] (4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
FormulaC34 H48 N2 O6 S
Molecular Weight612.82
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](CCC(=O)Oc1ccc(CC2=[SH]C(=NC2=O)N)cc1)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5C[CH](O)[C]34C
SMILESOpenEye OEToolkits2.0.7CC(CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C
Canonical SMILESCACTVS3.385 C[C@H](CCC(=O)Oc1ccc(CC2=[SH]C(=NC2=O)N)cc1)[C@H]3CC[C@H]4[C@@H]5[C@H](O)C[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](CCC(=O)Oc1ccc(cc1)CC2=SC(=NC2=O)N)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H](C[C@@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C
InChIInChI1.06 InChI=1S/C34H48N2O6S/c1-18(4-11-29(40)42-22-7-5-19(6-8-22)14-27-31(41)36-32(35)43-27)23-9-10-24-30-25(17-28(39)34(23,24)3)33(2)13-12-21(37)15-20(33)16-26(30)38/h5-8,18,20-21,23-26,28,30,37-39,43H,4,9-17H2,1-3H3,(H2,35,36,41)/t18-,20-,21-,23-,24+,25+,26-,28+,30+,33+,34-/m1/s1
InChIKeyInChI1.06 AZJPRALYCGHSRZ-WZVCMSMPSA-N