[(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

C47H60N4O8S2 — CID 162947585

IUPAC[(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(C4([C@H](CO)CCCO)CCCCC4)c(=O)oc3cc1O2
InChIInChI=1S/C47H60N4O8S2/c1-5-28(2)43(55)59-45(3)14-11-29-26-60-61-27-37-33(22-49-4)24-51(37)41(54)18-32-23-50-40(48)19-35(32)42(29)47(45)21-31-16-30-17-36(44(56)57-38(30)20-39(31)58-47)46(12-7-6-8-13-46)34(25-53)10-9-15-52/h5,11,16-17,19-20,23,33-34,37,42,49,52-53H,6-10,12-15,18,21-22,24-27H2,1-4H3,(H2,48,50)/b28-5+/t33-,34+,37-,42+,45-,47-/m1/s1
InChIKeyHOYVHYAMLXTPOG-CCJYSROYSA-N
MW873.15 g/mol
LogP6.39
Rot. Bonds10

About [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate

[(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (PubChem CID 162947585) has the molecular formula C47H60N4O8S2 and a molecular weight of 873.15 g/mol. Its IUPAC name is [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
PubChem CID162947585
Molecular FormulaC47H60N4O8S2
Molecular Weight873.15 g/mol
Exact Mass872.39
IUPAC Name[(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(C4([C@H](CO)CCCO)CCCCC4)c(=O)oc3cc1O2
InChIInChI=1S/C47H60N4O8S2/c1-5-28(2)43(55)59-45(3)14-11-29-26-60-61-27-37-33(22-49-4)24-51(37)41(54)18-32-23-50-40(48)19-35(32)42(29)47(45)21-31-16-30-17-36(44(56)57-38(30)20-39(31)58-47)46(12-7-6-8-13-46)34(25-53)10-9-15-52/h5,11,16-17,19-20,23,33-34,37,42,49,52-53H,6-10,12-15,18,21-22,24-27H2,1-4H3,(H2,48,50)/b28-5+/t33-,34+,37-,42+,45-,47-/m1/s1
InChIKeyHOYVHYAMLXTPOG-CCJYSROYSA-N
XLogP6.39
TPSA177.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.15
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
CID 163033202
[4-amino-6'-[1-(2-hydroxyethyl)cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
CID 162883718
[4-amino-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
CID 162793513
[(1R,12S,13S,21R,22R)-4-amino-12-ethyl-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
CID 162793950
[4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
CID 162793511
[(1R,12S,13S,21R,22R)-4-amino-6'-(3-hydroxypropyl)-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate
CID 163126004
[(10R,11R,12R,19R,22S,23R,25R)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4,6,8,14,20-pentaene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate
CID 162804730
[4-amino-6'-[1-(2-hydroxyethyl)cyclopentyl]-21-methyl-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2(7),3,18-triene-22,2'-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
CID 163126877
[7-amino-6'-[4-hydroxy-2-(hydroxymethyl)butyl]-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] 2-methylbut-2-enoate
CID 163161873
[(10R,11R,12R,19R,22S,23R,25S)-7-amino-12-methyl-22-(methylamino)-2,7'-dioxospiro[17,18-dithia-1,6-diazapentacyclo[17.5.1.04,9.010,15.023,25]pentacosa-4(9),7,14-triene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-methylbut-2-enoate
CID 163118240
[4-amino-6'-[1-(1,4-dihydroxybutan-2-yl)cyclopentyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docos-18-ene-22,2'-3a,4,4a,5,6,8a,9,9a-octahydro-3H-furo[3,2-g]chromene]-21-yl] 2-methylbut-2-enoate
CID 163143315
[5'-[2-amino-5-[2-(3-ethylazetidin-1-yl)-2-oxoethyl]-4-pyridinyl]-1'-methyl-7-oxospiro[3H-furo[3,2-g]chromene-2,6'-cyclohex-3-ene]-1'-yl] 2-methylbut-2-enoate
CID 162793955

Frequently Asked Questions

What is the IUPAC name of [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate (CID 162947585) is [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSSC[C@@H]3[C@H](CNC)CN3C(=O)Cc3cnc(N)cc3[C@H]2[C@]12Cc1cc3cc(C4([C@H](CO)CCCO)CCCCC4)c(=O)oc3cc1O2.
What is the InChIKey of [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
The InChIKey is HOYVHYAMLXTPOG-CCJYSROYSA-N. The full InChI is InChI=1S/C47H60N4O8S2/c1-5-28(2)43(55)59-45(3)14-11-29-26-60-61-27-37-33(22-49-4)24-51(37)41(54)18-32-23-50-40(48)19-35(32)42(29)47(45)21-31-16-30-17-36(44(56)57-38(30)20-39(31)58-47)46(12-7-6-8-13-46)34(25-53)10-9-15-52/h5,11,16-17,19-20,23,33-34,37,42,49,52-53H,6-10,12-15,18,21-22,24-27H2,1-4H3,(H2,48,50)/b28-5+/t33-,34+,37-,42+,45-,47-/m1/s1.
What are the key properties of [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate?
[(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate has a molecular weight of 873.15 g/mol, XLogP of 6.39, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,12R,13S,21R,22R)-4-amino-6'-[1-[(2R)-1,5-dihydroxypentan-2-yl]cyclohexyl]-21-methyl-12-(methylaminomethyl)-7',9-dioxospiro[15,16-dithia-5,10-diazatetracyclo[16.4.0.02,7.010,13]docosa-2,4,6,18-tetraene-22,2'-3H-furo[3,2-g]chromene]-21-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162947585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).