[(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate

C41H42N4O7S2 — CID 162791899

IUPAC[(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@H]3C[C@@H]4C(=O)C=C[C@H]5[C@@H]([C@H]4NC)[C@@H]3N5C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C41H42N4O7S2/c1-5-20(2)39(49)52-40(3)11-10-22-19-53-54-31-14-26-28(46)8-7-27-35(37(26)43-4)38(31)45(27)33(47)13-24-18-44-32(42)15-25(24)36(22)41(40)17-23-12-21-6-9-34(48)50-29(21)16-30(23)51-41/h5-10,12,15-16,18,26-27,31,35-38,43H,11,13-14,17,19H2,1-4H3,(H2,42,44)/b20-5+/t26-,27+,31+,35+,36-,37+,38-,40-,41-/m1/s1
InChIKeyHCUNPAMIWFRBGO-BICMGDHCSA-N
MW766.94 g/mol
LogP5.07
Rot. Bonds3

About [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate

[(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate (PubChem CID 162791899) has the molecular formula C41H42N4O7S2 and a molecular weight of 766.94 g/mol. Its IUPAC name is [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate
PubChem CID162791899
Molecular FormulaC41H42N4O7S2
Molecular Weight766.94 g/mol
Exact Mass766.25
IUPAC Name[(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@H]3C[C@@H]4C(=O)C=C[C@H]5[C@@H]([C@H]4NC)[C@@H]3N5C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C41H42N4O7S2/c1-5-20(2)39(49)52-40(3)11-10-22-19-53-54-31-14-26-28(46)8-7-27-35(37(26)43-4)38(31)45(27)33(47)13-24-18-44-32(42)15-25(24)36(22)41(40)17-23-12-21-6-9-34(48)50-29(21)16-30(23)51-41/h5-10,12,15-16,18,26-27,31,35-38,43H,11,13-14,17,19H2,1-4H3,(H2,42,44)/b20-5+/t26-,27+,31+,35+,36-,37+,38-,40-,41-/m1/s1
InChIKeyHCUNPAMIWFRBGO-BICMGDHCSA-N
XLogP5.07
TPSA154.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.94
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate (CID 162791899) is [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@H]3C[C@@H]4C(=O)C=C[C@H]5[C@@H]([C@H]4NC)[C@@H]3N5C(=O)Cc3cnc(N)cc3[C@@H]2[C@]12Cc1cc3ccc(=O)oc3cc1O2.
What is the InChIKey of [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate?
The InChIKey is HCUNPAMIWFRBGO-BICMGDHCSA-N. The full InChI is InChI=1S/C41H42N4O7S2/c1-5-20(2)39(49)52-40(3)11-10-22-19-53-54-31-14-26-28(46)8-7-27-35(37(26)43-4)38(31)45(27)33(47)13-24-18-44-32(42)15-25(24)36(22)41(40)17-23-12-21-6-9-34(48)50-29(21)16-30(23)51-41/h5-10,12,15-16,18,26-27,31,35-38,43H,11,13-14,17,19H2,1-4H3,(H2,42,44)/b20-5+/t26-,27+,31+,35+,36-,37+,38-,40-,41-/m1/s1.
What are the key properties of [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate?
[(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate has a molecular weight of 766.94 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,12S,13R,14R,21S,23S,27S,28R)-9-amino-14-methyl-28-(methylamino)-4,7',24-trioxospiro[19,20-dithia-3,8-diazahexacyclo[21.4.1.02,21.03,27.06,11.012,17]octacosa-6,8,10,16,25-pentaene-13,2'-3H-furo[3,2-g]chromene]-14-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162791899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).