methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate

C42H48N4O5 — CID 102075144

IUPACmethyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate
SMILESC/C=C1/CN2CCC34C(=Nc5cc6c(cc53)[C@H](C)[C@@H]3[C@@H](OC[C@@H]5[C@H]3C[C@H]3c7c(c8cc(OC)ccc8n7C)C[C@@H]5N3C)O6)[C@@H]2CC1[C@@H]4C(=O)OC
InChIInChI=1S/C42H48N4O5/c1-7-21-18-46-11-10-42-29-13-23-20(2)36-26-15-33-38-27(25-12-22(48-5)8-9-31(25)45(38)4)16-32(44(33)3)28(26)19-50-41(36)51-35(23)17-30(29)43-39(42)34(46)14-24(21)37(42)40(47)49-6/h7-9,12-13,17,20,24,26,28,32-34,36-37,41H,10-11,14-16,18-19H2,1-6H3/b21-7-/t20-,24?,26+,28+,32-,33-,34-,36-,37+,41-,42?/m0/s1
InChIKeyVCBZKBQWCJFXPT-PEORXQDSSA-N
MW688.87 g/mol
LogP6.06
Rot. Bonds2

About methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate

methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate (PubChem CID 102075144) has the molecular formula C42H48N4O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate
PubChem CID102075144
Molecular FormulaC42H48N4O5
Molecular Weight688.87 g/mol
Exact Mass688.36
IUPAC Namemethyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate
SMILESC/C=C1/CN2CCC34C(=Nc5cc6c(cc53)[C@H](C)[C@@H]3[C@@H](OC[C@@H]5[C@H]3C[C@H]3c7c(c8cc(OC)ccc8n7C)C[C@@H]5N3C)O6)[C@@H]2CC1[C@@H]4C(=O)OC
InChIInChI=1S/C42H48N4O5/c1-7-21-18-46-11-10-42-29-13-23-20(2)36-26-15-33-38-27(25-12-22(48-5)8-9-31(25)45(38)4)16-32(44(33)3)28(26)19-50-41(36)51-35(23)17-30(29)43-39(42)34(46)14-24(21)37(42)40(47)49-6/h7-9,12-13,17,20,24,26,28,32-34,36-37,41H,10-11,14-16,18-19H2,1-6H3/b21-7-/t20-,24?,26+,28+,32-,33-,34-,36-,37+,41-,42?/m0/s1
InChIKeyVCBZKBQWCJFXPT-PEORXQDSSA-N
XLogP6.06
TPSA77.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate with MolForge

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Related Compounds

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methyl 13-ethylidene-5-methoxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5,8-tetraene-18-carboxylate
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methyl (1S,12S,14S,15Z)-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
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methyl (1R,10S,12R,13E,18R)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
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methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
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[(1S,12S,13R,14R)-15-ethylidene-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
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[(1R,2R,5S,13S,16E,17R,18R,19S,25S,26R,28R)-16-ethylidene-5,11,30,39-tetramethyl-4,6-dioxa-11,14,30,39-tetrazaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate?
The IUPAC name of methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate (CID 102075144) is methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate?
The canonical SMILES for methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate is C/C=C1/CN2CCC34C(=Nc5cc6c(cc53)[C@H](C)[C@@H]3[C@@H](OC[C@@H]5[C@H]3C[C@H]3c7c(c8cc(OC)ccc8n7C)C[C@@H]5N3C)O6)[C@@H]2CC1[C@@H]4C(=O)OC.
What is the InChIKey of methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate?
The InChIKey is VCBZKBQWCJFXPT-PEORXQDSSA-N. The full InChI is InChI=1S/C42H48N4O5/c1-7-21-18-46-11-10-42-29-13-23-20(2)36-26-15-33-38-27(25-12-22(48-5)8-9-31(25)45(38)4)16-32(44(33)3)28(26)19-50-41(36)51-35(23)17-30(29)43-39(42)34(46)14-24(21)37(42)40(47)49-6/h7-9,12-13,17,20,24,26,28,32-34,36-37,41H,10-11,14-16,18-19H2,1-6H3/b21-7-/t20-,24?,26+,28+,32-,33-,34-,36-,37+,41-,42?/m0/s1.
What are the key properties of methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate?
methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate has a molecular weight of 688.87 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S,12S,15E,24R,25R,26R,28S,40S)-15-ethylidene-34-methoxy-24,30,39-trimethyl-4,6-dioxa-10,17,30,39-tetrazaundecacyclo[26.10.1.114,20.02,26.05,25.07,23.09,21.011,20.012,17.029,37.031,36]tetraconta-7,9(21),10,22,29(37),31(36),32,34-octaene-40-carboxylate is sourced from PubChem (CID 102075144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).