[9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate

C54H62N4O9S2 — CID 163169623

IUPAC[9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3cc(CC(CO)CCC(O)Cc4ccccc4)c(=O)oc3cc1O2
InChIInChI=1S/C54H62N4O9S2/c1-5-29(2)51(63)67-53(3)16-15-32-28-68-69-44-22-39-41(61)14-13-40-47(49(39)56-4)50(44)58(40)46(62)21-36-26-57-45(55)23-38(36)48(32)54(53)25-35-20-33-19-34(52(64)65-42(33)24-43(35)66-54)17-31(27-59)11-12-37(60)18-30-9-7-6-8-10-30/h5-10,13-15,19-20,23-24,31,37,39-40,44,47-50,56-57,59-60H,11-12,16-18,21-22,25-28,55H2,1-4H3
InChIKeyUVFYIHRCVSYRRI-UHFFFAOYSA-N
MW975.24 g/mol
LogP6.01
Rot. Bonds11

About [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate

[9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate (PubChem CID 163169623) has the molecular formula C54H62N4O9S2 and a molecular weight of 975.24 g/mol. Its IUPAC name is [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate.

Molecular Properties

Compound Name[9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate
PubChem CID163169623
Molecular FormulaC54H62N4O9S2
Molecular Weight975.24 g/mol
Exact Mass974.40
IUPAC Name[9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1(C)CC=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3cc(CC(CO)CCC(O)Cc4ccccc4)c(=O)oc3cc1O2
InChIInChI=1S/C54H62N4O9S2/c1-5-29(2)51(63)67-53(3)16-15-32-28-68-69-44-22-39-41(61)14-13-40-47(49(39)56-4)50(44)58(40)46(62)21-36-26-57-45(55)23-38(36)48(32)54(53)25-35-20-33-19-34(52(64)65-42(33)24-43(35)66-54)17-31(27-59)11-12-37(60)18-30-9-7-6-8-10-30/h5-10,13-15,19-20,23-24,31,37,39-40,44,47-50,56-57,59-60H,11-12,16-18,21-22,25-28,55H2,1-4H3
InChIKeyUVFYIHRCVSYRRI-UHFFFAOYSA-N
XLogP6.01
TPSA193.66 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.24
LogP ≤ 56.01
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-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate?
The IUPAC name of [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate (CID 163169623) is [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate.
What is the SMILES notation for [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate?
The canonical SMILES for [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate is CC=C(C)C(=O)OC1(C)CC=C2CSSC3CC4C(=O)C=CC5C(C4NC)C3N5C(=O)CC3=C(C=C(N)NC3)C2C12Cc1cc3cc(CC(CO)CCC(O)Cc4ccccc4)c(=O)oc3cc1O2.
What is the InChIKey of [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate?
The InChIKey is UVFYIHRCVSYRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N4O9S2/c1-5-29(2)51(63)67-53(3)16-15-32-28-68-69-44-22-39-41(61)14-13-40-47(49(39)56-4)50(44)58(40)46(62)21-36-26-57-45(55)23-38(36)48(32)54(53)25-35-20-33-19-34(52(64)65-42(33)24-43(35)66-54)17-31(27-59)11-12-37(60)18-30-9-7-6-8-10-30/h5-10,13-15,19-20,23-24,31,37,39-40,44,47-50,56-57,59-60H,11-12,16-18,21-22,25-28,55H2,1-4H3.
What are the key properties of [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate?
[9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate has a molecular weight of 975.24 g/mol, XLogP of 6.01, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [9-amino-6'-[5-hydroxy-2-(hydroxymethyl)-6-phenylhexyl]-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-methylbut-2-enoate is sourced from PubChem (CID 163169623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).