methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate

C29H26N4O5 — CID 155649119

IUPACmethyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C\COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1
InChIInChI=1S/C29H26N4O5/c1-36-29(35)26-18-20-9-11-22(12-10-20)37-16-2-3-17-38-23-7-4-6-21(19-23)25-13-15-33(32-25)27-24(28(34)31-26)8-5-14-30-27/h2-15,19,26H,16-18H2,1H3,(H,31,34)/b3-2-/t26-/m0/s1
InChIKeyLAJQHBFWMXOAPB-KEPPOLTQSA-N
MW510.55 g/mol
LogP3.78
Rot. Bonds1

About methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate

methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate (PubChem CID 155649119) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate
PubChem CID155649119
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Namemethyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C\COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1
InChIInChI=1S/C29H26N4O5/c1-36-29(35)26-18-20-9-11-22(12-10-20)37-16-2-3-17-38-23-7-4-6-21(19-23)25-13-15-33(32-25)27-24(28(34)31-26)8-5-14-30-27/h2-15,19,26H,16-18H2,1H3,(H,31,34)/b3-2-/t26-/m0/s1
InChIKeyLAJQHBFWMXOAPB-KEPPOLTQSA-N
XLogP3.78
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate?
The IUPAC name of methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate (CID 155649119) is methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate.
What is the SMILES notation for methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate?
The canonical SMILES for methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate is COC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C\COc2cccc(c2)-c2ccn(n2)-c2ncccc2C(=O)N1.
What is the InChIKey of methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate?
The InChIKey is LAJQHBFWMXOAPB-KEPPOLTQSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-36-29(35)26-18-20-9-11-22(12-10-20)37-16-2-3-17-38-23-7-4-6-21(19-23)25-13-15-33(32-25)27-24(28(34)31-26)8-5-14-30-27/h2-15,19,26H,16-18H2,1H3,(H,31,34)/b3-2-/t26-/m0/s1.
What are the key properties of methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate?
methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,23Z)-5-oxo-21,26-dioxa-4,10,12,33-tetrazapentacyclo[25.2.2.112,15.116,20.06,11]tritriaconta-1(30),6(11),7,9,13,15(33),16(32),17,19,23,27(31),28-dodecaene-3-carboxylate is sourced from PubChem (CID 155649119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).