(1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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

C39H44N4O2 — CID 44559868

IUPAC(1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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
SMILESC/C=C1\CN2CC[C@]34c5ccccc5N5[C@H]3[C@@H]([C@H]3O[C@@H]5[C@]5(OC)[C@@H]6N3c3ccccc3[C@@]63CCN6C/C(=C\C)[C@@H]5C[C@H]63)[C@H]1C[C@H]24
InChIInChI=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(44-3,35(38)43)36(42)45-34/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
InChIKeyVNSZXMDTMMDDED-MYPRUQHWSA-N
MW600.81 g/mol
LogP5.05
Rot. Bonds1

About (1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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 44559868) has the molecular formula C39H44N4O2 and a molecular weight of 600.81 g/mol. Its IUPAC name is (1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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 CID44559868
Molecular FormulaC39H44N4O2
Molecular Weight600.81 g/mol
Exact Mass600.35
IUPAC Name(1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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
SMILESC/C=C1\CN2CC[C@]34c5ccccc5N5[C@H]3[C@@H]([C@H]3O[C@@H]5[C@]5(OC)[C@@H]6N3c3ccccc3[C@@]63CCN6C/C(=C\C)[C@@H]5C[C@H]63)[C@H]1C[C@H]24
InChIInChI=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(44-3,35(38)43)36(42)45-34/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
InChIKeyVNSZXMDTMMDDED-MYPRUQHWSA-N
XLogP5.05
TPSA31.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.81
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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 44559868) is (1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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]3[C@@H]([C@H]3O[C@@H]5[C@]5(OC)[C@@H]6N3c3ccccc3[C@@]63CCN6C/C(=C\C)[C@@H]5C[C@H]63)[C@H]1C[C@H]24.
What is the InChIKey of (1R,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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 VNSZXMDTMMDDED-MYPRUQHWSA-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(44-3,35(38)43)36(42)45-34/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,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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 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,9R,10R,11S,13S,17R,25R,26S,27R,28Z,33S,35S,37R,39Z)-28,39-di(ethylidene)-10-methoxy-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 44559868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).