(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde

C26H22N4O4 — CID 155409199

IUPAC(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde
SMILESO=C[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
InChIInChI=1S/C26H22N4O4/c31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h1-11,15-17,20H,12-14H2,(H,29,32)/b2-1+/t20-/m0/s1
InChIKeyZDGMDXJHWXRRSW-ZGTHZTNPSA-N
MW454.49 g/mol
LogP3.29
Rot. Bonds1

About (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde

(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde (PubChem CID 155409199) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde.

Molecular Properties

Compound Name(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde
PubChem CID155409199
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde
SMILESO=C[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
InChIInChI=1S/C26H22N4O4/c31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h1-11,15-17,20H,12-14H2,(H,29,32)/b2-1+/t20-/m0/s1
InChIKeyZDGMDXJHWXRRSW-ZGTHZTNPSA-N
XLogP3.29
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?
The IUPAC name of (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde (CID 155409199) is (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde.
What is the SMILES notation for (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?
The canonical SMILES for (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde is O=C[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.
What is the InChIKey of (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?
The InChIKey is ZDGMDXJHWXRRSW-ZGTHZTNPSA-N. The full InChI is InChI=1S/C26H22N4O4/c31-17-20-14-18-5-7-21(8-6-18)33-12-1-2-13-34-22-9-10-24-19(15-22)16-28-30(24)25-23(26(32)29-20)4-3-11-27-25/h1-11,15-17,20H,12-14H2,(H,29,32)/b2-1+/t20-/m0/s1.
What are the key properties of (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde?
(3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde has a molecular weight of 454.49 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,22E)-5-oxo-20,25-dioxa-4,10,12,13-tetrazapentacyclo[24.2.2.115,19.06,11.012,16]hentriaconta-1(29),6(11),7,9,13,15,17,19(31),22,26(30),27-undecaene-3-carbaldehyde is sourced from PubChem (CID 155409199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).