[(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate

C40H44N4O8S2 — CID 162791720

IUPAC[(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate
SMILESC/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43
InChIInChI=1S/C40H44N4O8S2/c1-4-21(8-10-45)38(49)52-39(2)9-7-23-20-53-54-31-12-26(19-46)36(42-3)28-18-44(37(28)31)33(47)13-25-17-43-32(41)14-27(25)35(23)40(39)16-24-11-22-5-6-34(48)50-29(22)15-30(24)51-40/h4-7,11,14-15,17,19,26,28,31,35-37,42,45H,8-10,12-13,16,18,20H2,1-3H3,(H2,41,43)/b21-4+/t26-,28-,31-,35+,36+,37-,39-,40-/m1/s1
InChIKeyMHSBFLCTHPVDOE-YWMRYRJQSA-N
MW772.95 g/mol
LogP4.13
Rot. Bonds6

About [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate

[(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate (PubChem CID 162791720) has the molecular formula C40H44N4O8S2 and a molecular weight of 772.95 g/mol. Its IUPAC name is [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Name[(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate
PubChem CID162791720
Molecular FormulaC40H44N4O8S2
Molecular Weight772.95 g/mol
Exact Mass772.26
IUPAC Name[(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate
SMILESC/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43
InChIInChI=1S/C40H44N4O8S2/c1-4-21(8-10-45)38(49)52-39(2)9-7-23-20-53-54-31-12-26(19-46)36(42-3)28-18-44(37(28)31)33(47)13-25-17-43-32(41)14-27(25)35(23)40(39)16-24-11-22-5-6-34(48)50-29(22)15-30(24)51-40/h4-7,11,14-15,17,19,26,28,31,35-37,42,45H,8-10,12-13,16,18,20H2,1-3H3,(H2,41,43)/b21-4+/t26-,28-,31-,35+,36+,37-,39-,40-/m1/s1
InChIKeyMHSBFLCTHPVDOE-YWMRYRJQSA-N
XLogP4.13
TPSA174.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.95
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate (CID 162791720) is [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate is C/C=C(\CCO)C(=O)O[C@]1(C)CC=C2CSS[C@@H]3C[C@H](C=O)[C@H](NC)[C@H]4CN(C(=O)Cc5cnc(N)cc5[C@H]2[C@]12Cc1cc5ccc(=O)oc5cc1O2)[C@H]43.
What is the InChIKey of [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate?
The InChIKey is MHSBFLCTHPVDOE-YWMRYRJQSA-N. The full InChI is InChI=1S/C40H44N4O8S2/c1-4-21(8-10-45)38(49)52-39(2)9-7-23-20-53-54-31-12-26(19-46)36(42-3)28-18-44(37(28)31)33(47)13-25-17-43-32(41)14-27(25)35(23)40(39)16-24-11-22-5-6-34(48)50-29(22)15-30(24)51-40/h4-7,11,14-15,17,19,26,28,31,35-37,42,45H,8-10,12-13,16,18,20H2,1-3H3,(H2,41,43)/b21-4+/t26-,28-,31-,35+,36+,37-,39-,40-/m1/s1.
What are the key properties of [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate?
[(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate has a molecular weight of 772.95 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,11R,12R,19R,21S,22R,23R,25R)-7-amino-21-formyl-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-tetraene-11,2'-3H-furo[3,2-g]chromene]-12-yl] (E)-2-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 162791720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).