(1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene

C39H44N4O2 — CID 102146738

About (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene

(1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene (PubChem CID 102146738) has the molecular formula C39H44N4O2 and a molecular weight of 600.81 g/mol. Its IUPAC name is (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene.

Molecular Properties

• Compound Name: (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
• PubChem CID: 102146738
• Molecular Formula: C39H44N4O2
• Molecular Weight: 600.81 g/mol
• Exact Mass: 600.35
• IUPAC Name: (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
• SMILES: C/C=C1\CN2CC[C@]34c5ccccc5N5[C@H]3[C@@H]([C@H]1C[C@H]24)[C@@H]1O[C@@]2([C@@H]5OC)[C@@H]3N1c1ccccc1[C@@]31CCN3C/C(=C\C)[C@@H]2C[C@H]31
• InChI: InChI=1S/C39H44N4O2/c1-4-22-20-40-16-14-37-25-10-6-8-12-28(25)42-33(37)32(24(22)18-30(37)40)34-43-29-13-9-7-11-26(29)38-15-17-41-21-23(5-2)27(19-31(38)41)39(45-34,35(38)43)36(42)44-3/h4-13,24,27,30-36H,14-21H2,1-3H3/b22-4+,23-5+/t24-,27-,30-,31-,32+,33-,34-,35+,36-,37+,38+,39+/m0/s1
• InChIKey: GZRLHJYQGJEBAZ-QNFIBNPWSA-N
• XLogP: 5.05
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.81
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

The IUPAC name of (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene (CID 102146738) is (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene.

What is the SMILES notation for (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

The canonical SMILES for (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene is C/C=C1\CN2CC[C@]34c5ccccc5N5[C@H]3[C@@H]([C@H]1C[C@H]24)[C@@H]1O[C@@]2([C@@H]5OC)[C@@H]3N1c1ccccc1[C@@]31CCN3C/C(=C\C)[C@@H]2C[C@H]31.

What is the InChIKey of (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

The InChIKey is GZRLHJYQGJEBAZ-QNFIBNPWSA-N. The full InChI is InChI=1S/C39H44N4O2/c1-4-22-20-40-16-14-37-25-10-6-8-12-28(25)42-33(37)32(24(22)18-30(37)40)34-43-29-13-9-7-11-26(29)38-15-17-41-21-23(5-2)27(19-31(38)41)39(45-34,35(38)43)36(42)44-3/h4-13,24,27,30-36H,14-21H2,1-3H3/b22-4+,23-5+/t24-,27-,30-,31-,32+,33-,34-,35+,36-,37+,38+,39+/m0/s1.

What are the key properties of (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

(1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene has a molecular weight of 600.81 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10R,11R,13S,17R,25S,26R,27S,28Z,33S,36R,37S,39Z)-28,39-di(ethylidene)-25-methoxy-35-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,26.110,17.02,7.013,17.018,23.030,33.08,36.024,37]nonatriaconta-2,4,6,18,20,22-hexaene is sourced from PubChem (CID 102146738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).