(1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene

C38H42N4O — CID 101208717

About (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene

(1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene (PubChem CID 101208717) has the molecular formula C38H42N4O and a molecular weight of 570.78 g/mol. Its IUPAC name is (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene.

Molecular Properties

• Compound Name: (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
• PubChem CID: 101208717
• Molecular Formula: C38H42N4O
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.34
• IUPAC Name: (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene
• SMILES: C/C=C1\CN2CC[C@]34c5ccccc5N5[C@@H]6O[C@H]([C@H]([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2[C@]23CCN4C/C(=C\C)[C@H](C[C@H]42)[C@H]6[C@H]13
• InChI: InChI=1S/C38H42N4O/c1-3-21-19-39-15-13-37-25-9-5-7-11-27(25)41-33(37)31(23(21)17-29(37)39)35-42-28-12-8-6-10-26(28)38-14-16-40-20-22(4-2)24(18-30(38)40)32(34(38)42)36(41)43-35/h3-12,23-24,29-36H,13-20H2,1-2H3/b21-3+,22-4+/t23-,24-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+/m0/s1
• InChIKey: NGUHLKNFTRXXAT-OWHQUTIQSA-N
• XLogP: 5.28
• TPSA: 22.19 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

The IUPAC name of (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene (CID 101208717) is (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene.

What is the SMILES notation for (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

The canonical SMILES for (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene is C/C=C1\CN2CC[C@]34c5ccccc5N5[C@@H]6O[C@H]([C@H]([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2[C@]23CCN4C/C(=C\C)[C@H](C[C@H]42)[C@H]6[C@H]13.

What is the InChIKey of (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

The InChIKey is NGUHLKNFTRXXAT-OWHQUTIQSA-N. The full InChI is InChI=1S/C38H42N4O/c1-3-21-19-39-15-13-37-25-9-5-7-11-27(25)41-33(37)31(23(21)17-29(37)39)35-42-28-12-8-6-10-26(28)38-14-16-40-20-22(4-2)24(18-30(38)40)32(34(38)42)36(41)43-35/h3-12,23-24,29-36H,13-20H2,1-2H3/b21-3+,22-4+/t23-,24-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+/m0/s1.

What are the key properties of (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene?

(1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene has a molecular weight of 570.78 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R,10S,11R,13S,17R,25R,26S,27R,28Z,33S,35S,37S,39Z)-28,39-di(ethylidene)-36-oxa-8,14,24,30-tetrazadodecacyclo[25.5.2.211,14.11,26.19,25.110,17.02,7.013,17.018,23.030,33.08,35.024,37]nonatriaconta-2,4,6,18,20,22-hexaene is sourced from PubChem (CID 101208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).