[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] 2-methylbut-2-enoate

C41H42N4O7S2 — CID 162791898

IUPAC[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] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)Cc3cnc(N)cc3C2C12Cc1cc3ccc(=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)
InChIKeyHCUNPAMIWFRBGO-UHFFFAOYSA-N
MW766.94 g/mol
LogP5.07
Rot. Bonds3

About [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] 2-methylbut-2-enoate

[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] 2-methylbut-2-enoate (PubChem CID 162791898) has the molecular formula C41H42N4O7S2 and a molecular weight of 766.94 g/mol. Its IUPAC name is [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] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[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] 2-methylbut-2-enoate
PubChem CID162791898
Molecular FormulaC41H42N4O7S2
Molecular Weight766.94 g/mol
Exact Mass766.25
IUPAC Name[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] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)Cc3cnc(N)cc3C2C12Cc1cc3ccc(=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)
InChIKeyHCUNPAMIWFRBGO-UHFFFAOYSA-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 [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] 2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] 2-methylbut-2-enoate?
The IUPAC name of [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] 2-methylbut-2-enoate (CID 162791898) is [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] 2-methylbut-2-enoate.
What is the SMILES notation for [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] 2-methylbut-2-enoate?
The canonical SMILES for [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] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1(C)CC=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)Cc3cnc(N)cc3C2C12Cc1cc3ccc(=O)oc3cc1O2.
What is the InChIKey of [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] 2-methylbut-2-enoate?
The InChIKey is HCUNPAMIWFRBGO-UHFFFAOYSA-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).
What are the key properties of [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] 2-methylbut-2-enoate?
[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] 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 [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] 2-methylbut-2-enoate is sourced from PubChem (CID 162791898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).