(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione

C28H20N4O5 — CID 162486099

IUPAC(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione
SMILESCN1C(=O)O[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)C1=O
InChIInChI=1S/C28H20N4O5/c1-27-28(25(34)30(2)26(35)37-28)11-18(36-27)31-16-9-5-3-7-13(16)20-21-15(12-29-24(21)33)19-14-8-4-6-10-17(14)32(27)23(19)22(20)31/h3-10,18H,11-12H2,1-2H3,(H,29,33)/t18-,27+,28-/m1/s1
InChIKeyYXDOBIRPJVHDCS-OFDZLUAPSA-N
MW492.49 g/mol
LogP4.10
Rot. Bonds

About (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione

(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione (PubChem CID 162486099) has the molecular formula C28H20N4O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione.

Molecular Properties

Compound Name(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione
PubChem CID162486099
Molecular FormulaC28H20N4O5
Molecular Weight492.49 g/mol
Exact Mass492.14
IUPAC Name(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione
SMILESCN1C(=O)O[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)C1=O
InChIInChI=1S/C28H20N4O5/c1-27-28(25(34)30(2)26(35)37-28)11-18(36-27)31-16-9-5-3-7-13(16)20-21-15(12-29-24(21)33)19-14-8-4-6-10-17(14)32(27)23(19)22(20)31/h3-10,18H,11-12H2,1-2H3,(H,29,33)/t18-,27+,28-/m1/s1
InChIKeyYXDOBIRPJVHDCS-OFDZLUAPSA-N
XLogP4.10
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione?
The IUPAC name of (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione (CID 162486099) is (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione.
What is the SMILES notation for (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione?
The canonical SMILES for (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione is CN1C(=O)O[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)C1=O.
What is the InChIKey of (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione?
The InChIKey is YXDOBIRPJVHDCS-OFDZLUAPSA-N. The full InChI is InChI=1S/C28H20N4O5/c1-27-28(25(34)30(2)26(35)37-28)11-18(36-27)31-16-9-5-3-7-13(16)20-21-15(12-29-24(21)33)19-14-8-4-6-10-17(14)32(27)23(19)22(20)31/h3-10,18H,11-12H2,1-2H3,(H,29,33)/t18-,27+,28-/m1/s1.
What are the key properties of (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione?
(5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione has a molecular weight of 492.49 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,15'S,18'R)-3,15'-dimethylspiro[1,3-oxazolidine-5,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-2,3',4-trione is sourced from PubChem (CID 162486099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).