16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone

C47H47NO5 — CID 163715577

IUPAC16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone
SMILESCCCCCCCCCC(CCCCCCCCC)n1c(=O)c2c3ccc4ccc5c6c(=O)oc(=O)c6c6ccc7ccc(c2c1=O)c1c7c6c5c4c31
InChIInChI=1S/C47H47NO5/c1-3-5-7-9-11-13-15-17-29(18-16-14-12-10-8-6-4-2)48-44(49)40-30-23-19-27-21-25-32-38-34(27)36(30)37-31(41(40)45(48)50)24-20-28-22-26-33(39(38)35(28)37)43-42(32)46(51)53-47(43)52/h19-26,29H,3-18H2,1-2H3
InChIKeyKNAQGPNNAIKRHX-UHFFFAOYSA-N
MW705.89 g/mol
LogP11.76
Rot. Bonds17

About 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone

16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone (PubChem CID 163715577) has the molecular formula C47H47NO5 and a molecular weight of 705.89 g/mol. Its IUPAC name is 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone.

Molecular Properties

Compound Name16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone
PubChem CID163715577
Molecular FormulaC47H47NO5
Molecular Weight705.89 g/mol
Exact Mass705.35
IUPAC Name16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone
SMILESCCCCCCCCCC(CCCCCCCCC)n1c(=O)c2c3ccc4ccc5c6c(=O)oc(=O)c6c6ccc7ccc(c2c1=O)c1c7c6c5c4c31
InChIInChI=1S/C47H47NO5/c1-3-5-7-9-11-13-15-17-29(18-16-14-12-10-8-6-4-2)48-44(49)40-30-23-19-27-21-25-32-38-34(27)36(30)37-31(41(40)45(48)50)24-20-28-22-26-33(39(38)35(28)37)43-42(32)46(51)53-47(43)52/h19-26,29H,3-18H2,1-2H3
InChIKeyKNAQGPNNAIKRHX-UHFFFAOYSA-N
XLogP11.76
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone?
The IUPAC name of 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone (CID 163715577) is 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone.
What is the SMILES notation for 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone?
The canonical SMILES for 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone is CCCCCCCCCC(CCCCCCCCC)n1c(=O)c2c3ccc4ccc5c6c(=O)oc(=O)c6c6ccc7ccc(c2c1=O)c1c7c6c5c4c31.
What is the InChIKey of 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone?
The InChIKey is KNAQGPNNAIKRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47NO5/c1-3-5-7-9-11-13-15-17-29(18-16-14-12-10-8-6-4-2)48-44(49)40-30-23-19-27-21-25-32-38-34(27)36(30)37-31(41(40)45(48)50)24-20-28-22-26-33(39(38)35(28)37)43-42(32)46(51)53-47(43)52/h19-26,29H,3-18H2,1-2H3.
What are the key properties of 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone?
16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone has a molecular weight of 705.89 g/mol, XLogP of 11.76, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-nonadecan-10-yl-4-oxa-16-azanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1(28),2(6),7(27),8,10(26),11,13(25),14(18),19(24),20,22,29-dodecaene-3,5,15,17-tetrone is sourced from PubChem (CID 163715577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).