methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate

C30H27N3O6 — CID 14392216

IUPACmethyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate
SMILESCCCOc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C1CC(O)(C(=O)OC)C5(C)O1)CNC3=O
InChIInChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)
InChIKeyZZWAFVPZTZSAEM-UHFFFAOYSA-N
MW525.56 g/mol
LogP4.44
Rot. Bonds4

About methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate

methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate (PubChem CID 14392216) has the molecular formula C30H27N3O6 and a molecular weight of 525.56 g/mol. Its IUPAC name is methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate.

Molecular Properties

Compound Namemethyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate
PubChem CID14392216
Molecular FormulaC30H27N3O6
Molecular Weight525.56 g/mol
Exact Mass525.19
IUPAC Namemethyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate
SMILESCCCOc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C1CC(O)(C(=O)OC)C5(C)O1)CNC3=O
InChIInChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34)
InChIKeyZZWAFVPZTZSAEM-UHFFFAOYSA-N
XLogP4.44
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate?
The IUPAC name of methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate (CID 14392216) is methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate.
What is the SMILES notation for methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate?
The canonical SMILES for methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate is CCCOc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C1CC(O)(C(=O)OC)C5(C)O1)CNC3=O.
What is the InChIKey of methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate?
The InChIKey is ZZWAFVPZTZSAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O6/c1-4-11-38-15-9-10-19-17(12-15)23-24-18(14-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-13-30(36,28(35)37-3)29(33,2)39-21/h5-10,12,21,36H,4,11,13-14H2,1-3H3,(H,31,34).
What are the key properties of methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate?
methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 16-hydroxy-15-methyl-3-oxo-23-propoxy-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20(25),21,23,26-nonaene-16-carboxylate is sourced from PubChem (CID 14392216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).