9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione

C21H25N7O4 — CID 122472110

IUPAC9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione
SMILESCn1cc2c(n1)C(=O)NCCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H25N7O4/c1-27-12-16-19(26-27)21(32)22-8-7-18(30)17(29)6-3-9-28-11-13(10-23-28)14-4-2-5-15(24-14)20(31)25-16/h2,4-5,10-12,17-18,29-30H,3,6-9H2,1H3,(H,22,32)(H,25,31)
InChIKeyWUDGQZKFXHWOJM-UHFFFAOYSA-N
MW439.48 g/mol
LogP0.57
Rot. Bonds

About 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione

9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione (PubChem CID 122472110) has the molecular formula C21H25N7O4 and a molecular weight of 439.48 g/mol. Its IUPAC name is 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione.

Molecular Properties

Compound Name9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione
PubChem CID122472110
Molecular FormulaC21H25N7O4
Molecular Weight439.48 g/mol
Exact Mass439.20
IUPAC Name9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione
SMILESCn1cc2c(n1)C(=O)NCCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H25N7O4/c1-27-12-16-19(26-27)21(32)22-8-7-18(30)17(29)6-3-9-28-11-13(10-23-28)14-4-2-5-15(24-14)20(31)25-16/h2,4-5,10-12,17-18,29-30H,3,6-9H2,1H3,(H,22,32)(H,25,31)
InChIKeyWUDGQZKFXHWOJM-UHFFFAOYSA-N
XLogP0.57
TPSA147.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione?
The IUPAC name of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione (CID 122472110) is 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione.
What is the SMILES notation for 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione?
The canonical SMILES for 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione is Cn1cc2c(n1)C(=O)NCCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione?
The InChIKey is WUDGQZKFXHWOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4/c1-27-12-16-19(26-27)21(32)22-8-7-18(30)17(29)6-3-9-28-11-13(10-23-28)14-4-2-5-15(24-14)20(31)25-16/h2,4-5,10-12,17-18,29-30H,3,6-9H2,1H3,(H,22,32)(H,25,31).
What are the key properties of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione?
9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione has a molecular weight of 439.48 g/mol, XLogP of 0.57, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione is sourced from PubChem (CID 122472110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).