methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate

C41H48N4O4 — CID 15970905

About methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate

methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate (PubChem CID 15970905) has the molecular formula C41H48N4O4 and a molecular weight of 660.86 g/mol. Its IUPAC name is methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate
• PubChem CID: 15970905
• Molecular Formula: C41H48N4O4
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.37
• IUPAC Name: methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate
• SMILES: C/C=C1/CN2CC[C@@]34C[C@H]5[C@@H]6C[C@H]7c8c(c9ccccc9n8C)C[C@@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@H](C(=O)OC)N5c1ccccc14)N7C
• InChI: InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26+,28+,30-,33-,34-,35-,37+,39-,40-,41-/m0/s1
• InChIKey: XXNYZYBYNFRERU-MCZVEWMOSA-N
• XLogP: 5.54
• TPSA: 59.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate?

The IUPAC name of methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate (CID 15970905) is methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate.

What is the SMILES notation for methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate?

The canonical SMILES for methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate is C/C=C1/CN2CC[C@@]34C[C@H]5[C@@H]6C[C@H]7c8c(c9ccccc9n8C)C[C@@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@H](C(=O)OC)N5c1ccccc14)N7C.

What is the InChIKey of methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate?

The InChIKey is XXNYZYBYNFRERU-MCZVEWMOSA-N. The full InChI is InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6-/t25-,26+,28+,30-,33-,34-,35-,37+,39-,40-,41-/m0/s1.

What are the key properties of methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate?

methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate has a molecular weight of 660.86 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,4R,6S,17S,18R,21S,23R,24S,27E,28S,29R)-27-ethylidene-8,21,40-trimethyl-20,22-dioxa-8,25,30,40-tetrazaundecacyclo[23.11.2.16,17.124,28.01,23.03,21.04,18.07,15.09,14.023,30.031,36]tetraconta-7(15),9,11,13,31,33,35-heptaene-29-carboxylate is sourced from PubChem (CID 15970905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).