methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate

C51H58O2 — CID 173199962

IUPACmethyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C2C3CC4CC5CC6CC7CC8CC9=CC%10CC21C1C%10C2C9C9C8C7C7C6C6C5C4C4C3C1C1C2C9C7C6C41
InChIInChI=1S/C51H58O2/c1-53-27(52)8-5-9-50(25-6-3-2-4-7-25)49-26-16-23-14-20-12-21-11-18-10-19-13-22-15-24-17-51(49,50)48-34(24)39-33(22)38-29(19)28(18)36-32(21)37-30(20)31(23)40-35(26)47(48)46-44(39)42(38)41(36)43(37)45(40)46/h2-4,6-7,15,18-21,23-24,26,28-49H,5,8-14,16-17H2,1H3
InChIKeyTWTFPUMWMCEDGG-UHFFFAOYSA-N
MW703.02 g/mol
LogP9.01
Rot. Bonds5

About methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate

methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate (PubChem CID 173199962) has the molecular formula C51H58O2 and a molecular weight of 703.02 g/mol. Its IUPAC name is methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate
PubChem CID173199962
Molecular FormulaC51H58O2
Molecular Weight703.02 g/mol
Exact Mass702.44
IUPAC Namemethyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C2C3CC4CC5CC6CC7CC8CC9=CC%10CC21C1C%10C2C9C9C8C7C7C6C6C5C4C4C3C1C1C2C9C7C6C41
InChIInChI=1S/C51H58O2/c1-53-27(52)8-5-9-50(25-6-3-2-4-7-25)49-26-16-23-14-20-12-21-11-18-10-19-13-22-15-24-17-51(49,50)48-34(24)39-33(22)38-29(19)28(18)36-32(21)37-30(20)31(23)40-35(26)47(48)46-44(39)42(38)41(36)43(37)45(40)46/h2-4,6-7,15,18-21,23-24,26,28-49H,5,8-14,16-17H2,1H3
InChIKeyTWTFPUMWMCEDGG-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.02
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate?
The IUPAC name of methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate (CID 173199962) is methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate.
What is the SMILES notation for methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate?
The canonical SMILES for methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate is COC(=O)CCCC1(c2ccccc2)C2C3CC4CC5CC6CC7CC8CC9=CC%10CC21C1C%10C2C9C9C8C7C7C6C6C5C4C4C3C1C1C2C9C7C6C41.
What is the InChIKey of methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate?
The InChIKey is TWTFPUMWMCEDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58O2/c1-53-27(52)8-5-9-50(25-6-3-2-4-7-25)49-26-16-23-14-20-12-21-11-18-10-19-13-22-15-24-17-51(49,50)48-34(24)39-33(22)38-29(19)28(18)36-32(21)37-30(20)31(23)40-35(26)47(48)46-44(39)42(38)41(36)43(37)45(40)46/h2-4,6-7,15,18-21,23-24,26,28-49H,5,8-14,16-17H2,1H3.
What are the key properties of methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate?
methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate has a molecular weight of 703.02 g/mol, XLogP of 9.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(25-phenyl-25-heptadecacyclo[21.16.1.02,21.03,38.04,19.05,36.06,18.07,34.08,32.09,17.010,30.011,16.012,28.013,26.014,22.015,20.024,26]tetracont-29-enyl)butanoate is sourced from PubChem (CID 173199962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).