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

C38H40N2O8 — CID 11114961

IUPAC6,18-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
SMILESC=C1COc2ccc(C)cc2NC(=O)c2ccccc2OCCOCCOCCOc2ccccc2C(=O)Nc2cc(C)ccc2OC1
InChIInChI=1S/C38H40N2O8/c1-26-12-14-35-31(22-26)39-37(41)29-8-4-6-10-33(29)45-20-18-43-16-17-44-19-21-46-34-11-7-5-9-30(34)38(42)40-32-23-27(2)13-15-36(32)48-25-28(3)24-47-35/h4-15,22-23H,3,16-21,24-25H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyVAWTVIMFJCZHBK-UHFFFAOYSA-N
MW652.74 g/mol
LogP6.63
Rot. Bonds

About 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

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 (PubChem CID 11114961) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,18-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
PubChem CID11114961
Molecular FormulaC38H40N2O8
Molecular Weight652.74 g/mol
Exact Mass652.28
IUPAC Name6,18-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
SMILESC=C1COc2ccc(C)cc2NC(=O)c2ccccc2OCCOCCOCCOc2ccccc2C(=O)Nc2cc(C)ccc2OC1
InChIInChI=1S/C38H40N2O8/c1-26-12-14-35-31(22-26)39-37(41)29-8-4-6-10-33(29)45-20-18-43-16-17-44-19-21-46-34-11-7-5-9-30(34)38(42)40-32-23-27(2)13-15-36(32)48-25-28(3)24-47-35/h4-15,22-23H,3,16-21,24-25H2,1-2H3,(H,39,41)(H,40,42)
InChIKeyVAWTVIMFJCZHBK-UHFFFAOYSA-N
XLogP6.63
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 11814334
(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
CID 102018060
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
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CID 100985413
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
2,5,8-trioxa-16,19,22-triazatricyclo[22.4.0.09,14]octacosa-1(28),9,11,13,24,26-hexaene-15,23-dione
CID 15209318
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1COc2ccc(C)cc2NC(=O)c2ccccc2OCCOCCOCCOc2ccccc2C(=O)Nc2cc(C)ccc2OC1.
What is the InChIKey of 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?
The InChIKey is VAWTVIMFJCZHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-26-12-14-35-31(22-26)39-37(41)29-8-4-6-10-33(29)45-20-18-43-16-17-44-19-21-46-34-11-7-5-9-30(34)38(42)40-32-23-27(2)13-15-36(32)48-25-28(3)24-47-35/h4-15,22-23H,3,16-21,24-25H2,1-2H3,(H,39,41)(H,40,42).
What are the key properties of 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?
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 has a molecular weight of 652.74 g/mol, XLogP of 6.63, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11114961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).