4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione

C34H36N2O8 — CID 15605850

IUPAC4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione
SMILESC=C1COc2cc3ccccc3cc2OCC(=O)NCCOCCOCCNC(=O)COc2cc3ccccc3cc2OC1
InChIInChI=1S/C34H36N2O8/c1-24-20-41-29-16-25-6-2-4-8-27(25)18-31(29)43-22-33(37)35-10-12-39-14-15-40-13-11-36-34(38)23-44-32-19-28-9-5-3-7-26(28)17-30(32)42-21-24/h2-9,16-19H,1,10-15,20-23H2,(H,35,37)(H,36,38)
InChIKeyQNAIGOPGGRKGKA-UHFFFAOYSA-N
MW600.67 g/mol
LogP4.04
Rot. Bonds

About 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione

4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione (PubChem CID 15605850) has the molecular formula C34H36N2O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione.

Molecular Properties

Compound Name4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione
PubChem CID15605850
Molecular FormulaC34H36N2O8
Molecular Weight600.67 g/mol
Exact Mass600.25
IUPAC Name4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione
SMILESC=C1COc2cc3ccccc3cc2OCC(=O)NCCOCCOCCNC(=O)COc2cc3ccccc3cc2OC1
InChIInChI=1S/C34H36N2O8/c1-24-20-41-29-16-25-6-2-4-8-27(25)18-31(29)43-22-33(37)35-10-12-39-14-15-40-13-11-36-34(38)23-44-32-19-28-9-5-3-7-26(28)17-30(32)42-21-24/h2-9,16-19H,1,10-15,20-23H2,(H,35,37)(H,36,38)
InChIKeyQNAIGOPGGRKGKA-UHFFFAOYSA-N
XLogP4.04
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione with MolForge

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Related Compounds

12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
CID 132537273
22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione
CID 86077985
16-methylidene-14,18,40,43,53,55-hexaoxa-2,30,37,46-tetrazanonacyclo[46.3.1.13,51.129,32.131,35.04,13.06,11.019,28.021,26]pentapentaconta-1(51),2,4,6,8,10,12,19,21,23,25,27,29,31,33,35(54),48(52),49-octadecaene-36,47-dione
CID 101144556
2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
CID 102178330
2,5,8,21,24,27-hexaoxapentacyclo[26.8.0.010,19.012,17.030,35]hexatriaconta-1(36),10,12,14,16,18,28,30,32,34-decaene
CID 102216717
2,5,8,11,22,25-hexaoxa-19,28-diazatricyclo[28.4.0.012,17]tetratriaconta-1(34),12,14,16,30,32-hexaene-18,29-dione
CID 10505622
2,5,8,19,22-pentaoxa-16,25-diazatricyclo[25.4.0.09,14]hentriaconta-1(31),9,11,13,27,29-hexaene-15,26-dione
CID 100985413
3,4-dihydro-2H-benzo[g][1,4]benzoxazine
CID 83789533
6,18-dimethyl-12-methylidene-10,14,29,32,35,38-hexaoxa-3,21-diazapentacyclo[37.4.0.04,9.015,20.023,28]tritetraconta-1(43),4(9),5,7,15(20),16,18,23,25,27,39,41-dodecaene-2,22-dione
CID 11114961
8-[(2-hydroxy-5-nitrophenyl)methyl]-2,14-dioxa-5,8,11-triazatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-4,12-dione
CID 177404429
5,8,21,24,27-pentaoxa-2,11,18,30-tetrazatricyclo[29.4.0.012,17]pentatriaconta-1(35),12,14,16,31,33-hexaene
CID 11283208
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CID 165122765

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione?
The IUPAC name of 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione (CID 15605850) is 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione.
What is the SMILES notation for 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione?
The canonical SMILES for 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione is C=C1COc2cc3ccccc3cc2OCC(=O)NCCOCCOCCNC(=O)COc2cc3ccccc3cc2OC1.
What is the InChIKey of 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione?
The InChIKey is QNAIGOPGGRKGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O8/c1-24-20-41-29-16-25-6-2-4-8-27(25)18-31(29)43-22-33(37)35-10-12-39-14-15-40-13-11-36-34(38)23-44-32-19-28-9-5-3-7-26(28)17-30(32)42-21-24/h2-9,16-19H,1,10-15,20-23H2,(H,35,37)(H,36,38).
What are the key properties of 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione?
4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione has a molecular weight of 600.67 g/mol, XLogP of 4.04, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2,6,17,23,26,32-hexaoxa-20,29-diazapentacyclo[31.8.0.07,16.09,14.035,40]hentetraconta-1(41),7,9,11,13,15,33,35,37,39-decaene-19,30-dione is sourced from PubChem (CID 15605850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).