methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate

C50H38O2S — CID 59866444

IUPACmethyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate
SMILESCOC(=O)CCCC1(c2cccs2)C23C4C5CCC6c7c5c5c8c9c7c7c%10c%11c%12c%13c%14c%15c%16c(c-8c%14c%119)C8(C(C%16CCC%15C%13CCC%12C%10CCC76)C182)C543
InChIInChI=1S/C50H38O2S/c1-52-25(51)5-2-14-46(24-4-3-15-53-24)49-44-22-12-10-20-18-8-6-16-17-7-9-19-21-11-13-23-33-31(21)36-29(19)27(17)34-26(16)28(18)35-30(20)32(22)42-40-38(35)37(34)39(36)41(40)43(33)48(47(42,44)49)45(23)50(46,48)49/h3-4,15-23,44-45H,2,5-14H2,1H3
InChIKeyBOUWLRJPRTWZBZ-UHFFFAOYSA-N
MW702.92 g/mol
LogP11.13
Rot. Bonds5

About methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate

methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate (PubChem CID 59866444) has the molecular formula C50H38O2S and a molecular weight of 702.92 g/mol. Its IUPAC name is methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate
PubChem CID59866444
Molecular FormulaC50H38O2S
Molecular Weight702.92 g/mol
Exact Mass702.26
IUPAC Namemethyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate
SMILESCOC(=O)CCCC1(c2cccs2)C23C4C5CCC6c7c5c5c8c9c7c7c%10c%11c%12c%13c%14c%15c%16c(c-8c%14c%119)C8(C(C%16CCC%15C%13CCC%12C%10CCC76)C182)C543
InChIInChI=1S/C50H38O2S/c1-52-25(51)5-2-14-46(24-4-3-15-53-24)49-44-22-12-10-20-18-8-6-16-17-7-9-19-21-11-13-23-33-31(21)36-29(19)27(17)34-26(16)28(18)35-30(20)32(22)42-40-38(35)37(34)39(36)41(40)43(33)48(47(42,44)49)45(23)50(46,48)49/h3-4,15-23,44-45H,2,5-14H2,1H3
InChIKeyBOUWLRJPRTWZBZ-UHFFFAOYSA-N
XLogP11.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.92
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate?
The IUPAC name of methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate (CID 59866444) is methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate.
What is the SMILES notation for methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate?
The canonical SMILES for methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate is COC(=O)CCCC1(c2cccs2)C23C4C5CCC6c7c5c5c8c9c7c7c%10c%11c%12c%13c%14c%15c%16c(c-8c%14c%119)C8(C(C%16CCC%15C%13CCC%12C%10CCC76)C182)C543.
What is the InChIKey of methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate?
The InChIKey is BOUWLRJPRTWZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38O2S/c1-52-25(51)5-2-14-46(24-4-3-15-53-24)49-44-22-12-10-20-18-8-6-16-17-7-9-19-21-11-13-23-33-31(21)36-29(19)27(17)34-26(16)28(18)35-30(20)32(22)42-40-38(35)37(34)39(36)41(40)43(33)48(47(42,44)49)45(23)50(46,48)49/h3-4,15-23,44-45H,2,5-14H2,1H3.
What are the key properties of methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate?
methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate has a molecular weight of 702.92 g/mol, XLogP of 11.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(9-thiophen-2-yl-9-nonadecacyclo[21.18.0.02,21.05,20.06,8.07,12.07,19.08,10.010,12.011,31.013,30.014,18.015,28.016,25.017,22.024,39.026,38.027,35.029,34]hentetraconta-13,15,17(22),18,20,23,25,27,29-nonaenyl)butanoate is sourced from PubChem (CID 59866444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).