5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one

C44H61NO5S2 — CID 163168244

IUPAC5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCCCCCc1cccc(CC2CC3C(O)CC4C(CCC45CCCC5)CSSCC4CC=C5OC(=C6OC(=O)C(C)=C6OC)C(C)C5C(C2)N43)c1
InChIInChI=1S/C44H61NO5S2/c1-5-6-7-11-29-12-10-13-30(20-29)21-31-22-35-37(46)24-34-32(16-19-44(34)17-8-9-18-44)25-51-52-26-33-14-15-38-39(36(23-31)45(33)35)27(2)41(49-38)42-40(48-4)28(3)43(47)50-42/h10,12-13,15,20,27,31-37,39,46H,5-9,11,14,16-19,21-26H2,1-4H3
InChIKeyUHIADCSWPPTJSQ-UHFFFAOYSA-N
MW748.11 g/mol
LogP9.77
Rot. Bonds7

About 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one

5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 163168244) has the molecular formula C44H61NO5S2 and a molecular weight of 748.11 g/mol. Its IUPAC name is 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID163168244
Molecular FormulaC44H61NO5S2
Molecular Weight748.11 g/mol
Exact Mass747.40
IUPAC Name5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCCCCCc1cccc(CC2CC3C(O)CC4C(CCC45CCCC5)CSSCC4CC=C5OC(=C6OC(=O)C(C)=C6OC)C(C)C5C(C2)N43)c1
InChIInChI=1S/C44H61NO5S2/c1-5-6-7-11-29-12-10-13-30(20-29)21-31-22-35-37(46)24-34-32(16-19-44(34)17-8-9-18-44)25-51-52-26-33-14-15-38-39(36(23-31)45(33)35)27(2)41(49-38)42-40(48-4)28(3)43(47)50-42/h10,12-13,15,20,27,31-37,39,46H,5-9,11,14,16-19,21-26H2,1-4H3
InChIKeyUHIADCSWPPTJSQ-UHFFFAOYSA-N
XLogP9.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.11
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one (CID 163168244) is 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one is CCCCCc1cccc(CC2CC3C(O)CC4C(CCC45CCCC5)CSSCC4CC=C5OC(=C6OC(=O)C(C)=C6OC)C(C)C5C(C2)N43)c1.
What is the InChIKey of 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is UHIADCSWPPTJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61NO5S2/c1-5-6-7-11-29-12-10-13-30(20-29)21-31-22-35-37(46)24-34-32(16-19-44(34)17-8-9-18-44)25-51-52-26-33-14-15-38-39(36(23-31)45(33)35)27(2)41(49-38)42-40(48-4)28(3)43(47)50-42/h10,12-13,15,20,27,31-37,39,46H,5-9,11,14,16-19,21-26H2,1-4H3.
What are the key properties of 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one?
5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 748.11 g/mol, XLogP of 9.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 163168244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).