methyl (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-carboxylate

C27H24N4O5 — CID 155409200

IUPACmethyl (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-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
InChIInChI=1S/C27H24N4O5/c1-34-27(33)23-15-18-6-8-20(9-7-18)35-13-2-3-14-36-21-10-11-24-19(16-21)17-29-31(24)25-22(26(32)30-23)5-4-12-28-25/h2-12,16-17,23H,13-15H2,1H3,(H,30,32)/b3-2+/t23-/m0/s1
InChIKeyBQPRRSGUEOHQNK-XFBYCMBJSA-N
MW484.51 g/mol
LogP3.26
Rot. Bonds1

About methyl (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-carboxylate

methyl (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-carboxylate (PubChem CID 155409200) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl (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-carboxylate.

Molecular Properties

Compound Namemethyl (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-carboxylate
PubChem CID155409200
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Namemethyl (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-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2
InChIInChI=1S/C27H24N4O5/c1-34-27(33)23-15-18-6-8-20(9-7-18)35-13-2-3-14-36-21-10-11-24-19(16-21)17-29-31(24)25-22(26(32)30-23)5-4-12-28-25/h2-12,16-17,23H,13-15H2,1H3,(H,30,32)/b3-2+/t23-/m0/s1
InChIKeyBQPRRSGUEOHQNK-XFBYCMBJSA-N
XLogP3.26
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-carboxylate?
The IUPAC name of methyl (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-carboxylate (CID 155409200) is methyl (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-carboxylate.
What is the SMILES notation for methyl (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-carboxylate?
The canonical SMILES for methyl (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-carboxylate is COC(=O)[C@@H]1Cc2ccc(cc2)OC/C=C/COc2ccc3c(cnn3-c3ncccc3C(=O)N1)c2.
What is the InChIKey of methyl (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-carboxylate?
The InChIKey is BQPRRSGUEOHQNK-XFBYCMBJSA-N. The full InChI is InChI=1S/C27H24N4O5/c1-34-27(33)23-15-18-6-8-20(9-7-18)35-13-2-3-14-36-21-10-11-24-19(16-21)17-29-31(24)25-22(26(32)30-23)5-4-12-28-25/h2-12,16-17,23H,13-15H2,1H3,(H,30,32)/b3-2+/t23-/m0/s1.
What are the key properties of methyl (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-carboxylate?
methyl (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-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-carboxylate is sourced from PubChem (CID 155409200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).