14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

C23H28N4O8 — CID 10005714

IUPAC14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESNCC(O)CC1NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C(O)C(C(=O)O)NC1=O
InChIInChI=1S/C23H28N4O8/c24-9-13(28)8-16-22(33)27-19(23(34)35)20(31)14-6-11(2-4-18(14)30)10-1-3-17(29)12(5-10)7-15(25)21(32)26-16/h1-6,13,15-16,19-20,28-31H,7-9,24-25H2,(H,26,32)(H,27,33)(H,34,35)
InChIKeyWLDNIJQYEWSPFC-UHFFFAOYSA-N
MW488.50 g/mol
LogP-1.55
Rot. Bonds4

About 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (PubChem CID 10005714) has the molecular formula C23H28N4O8 and a molecular weight of 488.50 g/mol. Its IUPAC name is 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
PubChem CID10005714
Molecular FormulaC23H28N4O8
Molecular Weight488.50 g/mol
Exact Mass488.19
IUPAC Name14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESNCC(O)CC1NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C(O)C(C(=O)O)NC1=O
InChIInChI=1S/C23H28N4O8/c24-9-13(28)8-16-22(33)27-19(23(34)35)20(31)14-6-11(2-4-18(14)30)10-1-3-17(29)12(5-10)7-15(25)21(32)26-16/h1-6,13,15-16,19-20,28-31H,7-9,24-25H2,(H,26,32)(H,27,33)(H,34,35)
InChIKeyWLDNIJQYEWSPFC-UHFFFAOYSA-N
XLogP-1.55
TPSA228.46 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 5-1.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid 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 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The IUPAC name of 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (CID 10005714) is 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.
What is the SMILES notation for 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The canonical SMILES for 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is NCC(O)CC1NC(=O)C(N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C(O)C(C(=O)O)NC1=O.
What is the InChIKey of 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The InChIKey is WLDNIJQYEWSPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O8/c24-9-13(28)8-16-22(33)27-19(23(34)35)20(31)14-6-11(2-4-18(14)30)10-1-3-17(29)12(5-10)7-15(25)21(32)26-16/h1-6,13,15-16,19-20,28-31H,7-9,24-25H2,(H,26,32)(H,27,33)(H,34,35).
What are the key properties of 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid has a molecular weight of 488.50 g/mol, XLogP of -1.55, 4 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-amino-11-(3-amino-2-hydroxypropyl)-5,7,17-trihydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is sourced from PubChem (CID 10005714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).