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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate

C51H32O2 — CID 90352123

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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C2C3=CC4CC5=CC6CC7Cc8cc9cc%10c%11c%12c9c9c8c7c7c8c%13c%14c(c3c(c%14c%12c89)C%11C21C=%10)C4C5=C%13C76
InChIInChI=1S/C51H32O2/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/h2-4,6-7,12-13,15-18,21,23,31-32,48-49H,5,8-11,14H2,1H3
InChIKeyXVJXVLINMNSMSG-UHFFFAOYSA-N
MW676.82 g/mol
LogP10.16
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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate (PubChem CID 90352123) has the molecular formula C51H32O2 and a molecular weight of 676.82 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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate
PubChem CID90352123
Molecular FormulaC51H32O2
Molecular Weight676.82 g/mol
Exact Mass676.24
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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate
SMILESCOC(=O)CCCC1(c2ccccc2)C2C3=CC4CC5=CC6CC7Cc8cc9cc%10c%11c%12c9c9c8c7c7c8c%13c%14c(c3c(c%14c%12c89)C%11C21C=%10)C4C5=C%13C76
InChIInChI=1S/C51H32O2/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/h2-4,6-7,12-13,15-18,21,23,31-32,48-49H,5,8-11,14H2,1H3
InChIKeyXVJXVLINMNSMSG-UHFFFAOYSA-N
XLogP10.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate (CID 90352123) 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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate is COC(=O)CCCC1(c2ccccc2)C2C3=CC4CC5=CC6CC7Cc8cc9cc%10c%11c%12c9c9c8c7c7c8c%13c%14c(c3c(c%14c%12c89)C%11C21C=%10)C4C5=C%13C76.
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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate?
The InChIKey is XVJXVLINMNSMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32O2/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/h2-4,6-7,12-13,15-18,21,23,31-32,48-49H,5,8-11,14H2,1H3.
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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate has a molecular weight of 676.82 g/mol, XLogP of 10.16, 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]tetraconta-3,6(18),7,9,11,14,16,19,21,23(40),27,29,31,37-tetradecaenyl)butanoate is sourced from PubChem (CID 90352123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).