[9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate

C43H48N4O9S2 — CID 163177642

IUPAC[9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C43H48N4O9S2/c1-4-21(9-10-48)41(53)56-42(2)26(19-49)12-25-20-57-58-33-14-28-30(50)7-6-29-37(39(28)45-3)40(33)47(29)35(51)13-24-18-46-34(44)15-27(24)38(25)43(42)17-23-11-22-5-8-36(52)54-31(22)16-32(23)55-43/h4-8,11-12,15-16,26,28-29,33,37-40,45-46,48-49H,9-10,13-14,17-20,44H2,1-3H3
InChIKeyXXGWXGXBYAEWNN-UHFFFAOYSA-N
MW829.01 g/mol
LogP3.06
Rot. Bonds6

About [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate

[9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate (PubChem CID 163177642) has the molecular formula C43H48N4O9S2 and a molecular weight of 829.01 g/mol. Its IUPAC name is [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Name[9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate
PubChem CID163177642
Molecular FormulaC43H48N4O9S2
Molecular Weight829.01 g/mol
Exact Mass828.29
IUPAC Name[9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate
SMILESCC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3ccc(=O)oc3cc1O2
InChIInChI=1S/C43H48N4O9S2/c1-4-21(9-10-48)41(53)56-42(2)26(19-49)12-25-20-57-58-33-14-28-30(50)7-6-29-37(39(28)45-3)40(33)47(29)35(51)13-24-18-46-34(44)15-27(24)38(25)43(42)17-23-11-22-5-8-36(52)54-31(22)16-32(23)55-43/h4-8,11-12,15-16,26,28-29,33,37-40,45-46,48-49H,9-10,13-14,17-20,44H2,1-3H3
InChIKeyXXGWXGXBYAEWNN-UHFFFAOYSA-N
XLogP3.06
TPSA193.66 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.01
LogP ≤ 53.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate (CID 163177642) is [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate is CC=C(CCO)C(=O)OC1(C)C(CO)C=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3ccc(=O)oc3cc1O2.
What is the InChIKey of [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate?
The InChIKey is XXGWXGXBYAEWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O9S2/c1-4-21(9-10-48)41(53)56-42(2)26(19-49)12-25-20-57-58-33-14-28-30(50)7-6-29-37(39(28)45-3)40(33)47(29)35(51)13-24-18-46-34(44)15-27(24)38(25)43(42)17-23-11-22-5-8-36(52)54-31(22)16-32(23)55-43/h4-8,11-12,15-16,26,28-29,33,37-40,45-46,48-49H,9-10,13-14,17-20,44H2,1-3H3.
What are the key properties of [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate?
[9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate has a molecular weight of 829.01 g/mol, XLogP of 3.06, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-amino-15-(hydroxymethyl)-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(11),9,16,25-tetraene-13,2'-3H-furo[3,2-g]chromene]-14-yl] 2-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 163177642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).