methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate

C29H18N4O4 — CID 155247177

IUPACmethyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc1n2C(O)c2ccc3c4c2c-1ccc4c(=O)n1c2ccccc2nc31
InChIInChI=1S/C29H18N4O4/c1-37-23(34)13-14-6-11-22-20(12-14)31-27-16-8-10-17-24-15(7-9-18(25(16)24)29(36)33(22)27)26-30-19-4-2-3-5-21(19)32(26)28(17)35/h2-12,29,36H,13H2,1H3
InChIKeyXZAUACHNEHLRJI-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.18
Rot. Bonds2

About methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate

methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate (PubChem CID 155247177) has the molecular formula C29H18N4O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate
PubChem CID155247177
Molecular FormulaC29H18N4O4
Molecular Weight486.49 g/mol
Exact Mass486.13
IUPAC Namemethyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate
SMILESCOC(=O)Cc1ccc2c(c1)nc1n2C(O)c2ccc3c4c2c-1ccc4c(=O)n1c2ccccc2nc31
InChIInChI=1S/C29H18N4O4/c1-37-23(34)13-14-6-11-22-20(12-14)31-27-16-8-10-17-24-15(7-9-18(25(16)24)29(36)33(22)27)26-30-19-4-2-3-5-21(19)32(26)28(17)35/h2-12,29,36H,13H2,1H3
InChIKeyXZAUACHNEHLRJI-UHFFFAOYSA-N
XLogP4.18
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate?
The IUPAC name of methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate (CID 155247177) is methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate.
What is the SMILES notation for methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate?
The canonical SMILES for methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate is COC(=O)Cc1ccc2c(c1)nc1n2C(O)c2ccc3c4c2c-1ccc4c(=O)n1c2ccccc2nc31.
What is the InChIKey of methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate?
The InChIKey is XZAUACHNEHLRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4O4/c1-37-23(34)13-14-6-11-22-20(12-14)31-27-16-8-10-17-24-15(7-9-18(25(16)24)29(36)33(22)27)26-30-19-4-2-3-5-21(19)32(26)28(17)35/h2-12,29,36H,13H2,1H3.
What are the key properties of methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate?
methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate has a molecular weight of 486.49 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11-hydroxy-25-oxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18,20,22,26(30),27-tridecaen-6-yl)acetate is sourced from PubChem (CID 155247177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).