4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione

C28H23N3O8 — CID 10230150

IUPAC4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
SMILESCOC1C(O)OC2C(C1O)n1c3ccc(CO)cc3c3c4c(c5c6cc(CO)ccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C28H23N3O8/c1-38-24-23(34)22-27(39-28(24)37)31-15-5-3-11(9-33)7-13(15)17-19-18(25(35)29-26(19)36)16-12-6-10(8-32)2-4-14(12)30(22)20(16)21(17)31/h2-7,22-24,27-28,32-34,37H,8-9H2,1H3,(H,29,35,36)
InChIKeyBHRKPOAZPKSEOV-UHFFFAOYSA-N
MW529.51 g/mol
LogP1.55
Rot. Bonds3

About 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione

4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione (PubChem CID 10230150) has the molecular formula C28H23N3O8 and a molecular weight of 529.51 g/mol. Its IUPAC name is 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione.

Molecular Properties

Compound Name4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
PubChem CID10230150
Molecular FormulaC28H23N3O8
Molecular Weight529.51 g/mol
Exact Mass529.15
IUPAC Name4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione
SMILESCOC1C(O)OC2C(C1O)n1c3ccc(CO)cc3c3c4c(c5c6cc(CO)ccc6n2c5c31)C(=O)NC4=O
InChIInChI=1S/C28H23N3O8/c1-38-24-23(34)22-27(39-28(24)37)31-15-5-3-11(9-33)7-13(15)17-19-18(25(35)29-26(19)36)16-12-6-10(8-32)2-4-14(12)30(22)20(16)21(17)31/h2-7,22-24,27-28,32-34,37H,8-9H2,1H3,(H,29,35,36)
InChIKeyBHRKPOAZPKSEOV-UHFFFAOYSA-N
XLogP1.55
TPSA155.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
The IUPAC name of 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione (CID 10230150) is 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione.
What is the SMILES notation for 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
The canonical SMILES for 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione is COC1C(O)OC2C(C1O)n1c3ccc(CO)cc3c3c4c(c5c6cc(CO)ccc6n2c5c31)C(=O)NC4=O.
What is the InChIKey of 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
The InChIKey is BHRKPOAZPKSEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O8/c1-38-24-23(34)22-27(39-28(24)37)31-15-5-3-11(9-33)7-13(15)17-19-18(25(35)29-26(19)36)16-12-6-10(8-32)2-4-14(12)30(22)20(16)21(17)31/h2-7,22-24,27-28,32-34,37H,8-9H2,1H3,(H,29,35,36).
What are the key properties of 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione?
4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione has a molecular weight of 529.51 g/mol, XLogP of 1.55, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-12,24-bis(hydroxymethyl)-5-methoxy-3-oxa-1,8,18-triazaoctacyclo[13.12.2.02,7.08,29.09,14.016,20.021,28.022,27]nonacosa-9(14),10,12,15,20,22(27),23,25,28-nonaene-17,19-dione is sourced from PubChem (CID 10230150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).