3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one

C40H55NO6S2 — CID 163178181

IUPAC3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one
SMILESCCCCCc1cccc(CC2CC3C(O)CC4CCCC4CSSCC4CC=C5OC(=C6OC(=O)C(CO)=C6OC)C(C)C5C(C2)N43)c1
InChIInChI=1S/C40H55NO6S2/c1-4-5-6-9-25-10-7-11-26(16-25)17-27-18-32-34(43)20-28-12-8-13-29(28)22-48-49-23-30-14-15-35-36(33(19-27)41(30)32)24(2)37(46-35)39-38(45-3)31(21-42)40(44)47-39/h7,10-11,15-16,24,27-30,32-34,36,42-43H,4-6,8-9,12-14,17-23H2,1-3H3
InChIKeyYCFNLGAMBHKACX-UHFFFAOYSA-N
MW710.01 g/mol
LogP7.57
Rot. Bonds8

About 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one

3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one (PubChem CID 163178181) has the molecular formula C40H55NO6S2 and a molecular weight of 710.01 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one
PubChem CID163178181
Molecular FormulaC40H55NO6S2
Molecular Weight710.01 g/mol
Exact Mass709.35
IUPAC Name3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one
SMILESCCCCCc1cccc(CC2CC3C(O)CC4CCCC4CSSCC4CC=C5OC(=C6OC(=O)C(CO)=C6OC)C(C)C5C(C2)N43)c1
InChIInChI=1S/C40H55NO6S2/c1-4-5-6-9-25-10-7-11-26(16-25)17-27-18-32-34(43)20-28-12-8-13-29(28)22-48-49-23-30-14-15-35-36(33(19-27)41(30)32)24(2)37(46-35)39-38(45-3)31(21-42)40(44)47-39/h7,10-11,15-16,24,27-30,32-34,36,42-43H,4-6,8-9,12-14,17-23H2,1-3H3
InChIKeyYCFNLGAMBHKACX-UHFFFAOYSA-N
XLogP7.57
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.01
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one?
The IUPAC name of 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one (CID 163178181) is 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one?
The canonical SMILES for 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one is CCCCCc1cccc(CC2CC3C(O)CC4CCCC4CSSCC4CC=C5OC(=C6OC(=O)C(CO)=C6OC)C(C)C5C(C2)N43)c1.
What is the InChIKey of 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one?
The InChIKey is YCFNLGAMBHKACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO6S2/c1-4-5-6-9-25-10-7-11-26(16-25)17-27-18-32-34(43)20-28-12-8-13-29(28)22-48-49-23-30-14-15-35-36(33(19-27)41(30)32)24(2)37(46-35)39-38(45-3)31(21-42)40(44)47-39/h7,10-11,15-16,24,27-30,32-34,36,42-43H,4-6,8-9,12-14,17-23H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one?
3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one has a molecular weight of 710.01 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one is sourced from PubChem (CID 163178181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).