6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

C56H54N4O4 — CID 136815300

IUPAC6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
SMILESc1cc2c(cc1OC1CCCC1)-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1cc(OC2CCCC2)ccc51)-c1cc(OC2CCCC2)ccc1-4)c1cc(OC2CCCC2)ccc31
InChIInChI=1S/C56H54N4O4/c1-2-10-33(9-1)61-37-17-21-41-45(25-37)53-29-50-42-22-18-38(62-34-11-3-4-12-34)26-46(42)55(58-50)31-52-44-24-20-40(64-36-15-7-8-16-36)28-48(44)56(60-52)32-51-43-23-19-39(63-35-13-5-6-14-35)27-47(43)54(59-51)30-49(41)57-53/h17-36,57,60H,1-16H2/b49-30-,50-29-,51-32-,52-31-,53-29-,54-30-,55-31-,56-32-
InChIKeyVEKLCLXTIURONX-BBLJESBGSA-N
MW847.07 g/mol
LogP14.57
Rot. Bonds8

About 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene

6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (PubChem CID 136815300) has the molecular formula C56H54N4O4 and a molecular weight of 847.07 g/mol. Its IUPAC name is 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
PubChem CID136815300
Molecular FormulaC56H54N4O4
Molecular Weight847.07 g/mol
Exact Mass846.41
IUPAC Name6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
SMILESc1cc2c(cc1OC1CCCC1)-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1cc(OC2CCCC2)ccc51)-c1cc(OC2CCCC2)ccc1-4)c1cc(OC2CCCC2)ccc31
InChIInChI=1S/C56H54N4O4/c1-2-10-33(9-1)61-37-17-21-41-45(25-37)53-29-50-42-22-18-38(62-34-11-3-4-12-34)26-46(42)55(58-50)31-52-44-24-20-40(64-36-15-7-8-16-36)28-48(44)56(60-52)32-51-43-23-19-39(63-35-13-5-6-14-35)27-47(43)54(59-51)30-49(41)57-53/h17-36,57,60H,1-16H2/b49-30-,50-29-,51-32-,52-31-,53-29-,54-30-,55-31-,56-32-
InChIKeyVEKLCLXTIURONX-BBLJESBGSA-N
XLogP14.57
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 514.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
The IUPAC name of 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene (CID 136815300) is 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene.
What is the SMILES notation for 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
The canonical SMILES for 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is c1cc2c(cc1OC1CCCC1)-c1cc3[nH]c(cc4nc(cc5[nH]c(cc-2n1)c1cc(OC2CCCC2)ccc51)-c1cc(OC2CCCC2)ccc1-4)c1cc(OC2CCCC2)ccc31.
What is the InChIKey of 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
The InChIKey is VEKLCLXTIURONX-BBLJESBGSA-N. The full InChI is InChI=1S/C56H54N4O4/c1-2-10-33(9-1)61-37-17-21-41-45(25-37)53-29-50-42-22-18-38(62-34-11-3-4-12-34)26-46(42)55(58-50)31-52-44-24-20-40(64-36-15-7-8-16-36)28-48(44)56(60-52)32-51-43-23-19-39(63-35-13-5-6-14-35)27-47(43)54(59-51)30-49(41)57-53/h17-36,57,60H,1-16H2/b49-30-,50-29-,51-32-,52-31-,53-29-,54-30-,55-31-,56-32-.
What are the key properties of 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene?
6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene has a molecular weight of 847.07 g/mol, XLogP of 14.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24,33-tetracyclopentyloxy-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene is sourced from PubChem (CID 136815300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).