(11R,13S,27S,28E,33S,36R,37S,39E)-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 71595221

IUPAC(11R,13S,27S,28E,33S,36R,37S,39E)-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
SMILESC/C=C1/CN2CCC34c5ccccc5N5C(OC)C67OC(C([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2C2(CCN3C/C(=C/C)[C@@H]6C[C@H]32)[C@@H]17
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(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
InChIKeyGZRLHJYQGJEBAZ-JBVQUBHQSA-N
MW600.81 g/mol
LogP5.05
Rot. Bonds1

About (11R,13S,27S,28E,33S,36R,37S,39E)-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

(11R,13S,27S,28E,33S,36R,37S,39E)-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 71595221) has the molecular formula C39H44N4O2 and a molecular weight of 600.81 g/mol. Its IUPAC name is (11R,13S,27S,28E,33S,36R,37S,39E)-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(11R,13S,27S,28E,33S,36R,37S,39E)-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 CID71595221
Molecular FormulaC39H44N4O2
Molecular Weight600.81 g/mol
Exact Mass600.35
IUPAC Name(11R,13S,27S,28E,33S,36R,37S,39E)-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
SMILESC/C=C1/CN2CCC34c5ccccc5N5C(OC)C67OC(C([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2C2(CCN3C/C(=C/C)[C@@H]6C[C@H]32)[C@@H]17
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(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
InChIKeyGZRLHJYQGJEBAZ-JBVQUBHQSA-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 (11R,13S,27S,28E,33S,36R,37S,39E)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,13S,27S,28E,33S,36R,37S,39E)-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 (11R,13S,27S,28E,33S,36R,37S,39E)-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 71595221) is (11R,13S,27S,28E,33S,36R,37S,39E)-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 (11R,13S,27S,28E,33S,36R,37S,39E)-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 (11R,13S,27S,28E,33S,36R,37S,39E)-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/CN2CCC34c5ccccc5N5C(OC)C67OC(C([C@H]53)[C@H]1C[C@H]24)N1c2ccccc2C2(CCN3C/C(=C/C)[C@@H]6C[C@H]32)[C@@H]17.
What is the InChIKey of (11R,13S,27S,28E,33S,36R,37S,39E)-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-JBVQUBHQSA-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 (11R,13S,27S,28E,33S,36R,37S,39E)-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?
(11R,13S,27S,28E,33S,36R,37S,39E)-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 (11R,13S,27S,28E,33S,36R,37S,39E)-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 71595221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).