[4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate

C23H27N5O8 — CID 135879974

IUPAC[4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate
SMILESCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(OC(=O)C(C)C)C1OC(C)=O
InChIInChI=1S/C23H27N5O8/c1-10(2)21(32)36-23(5)18(34-12(4)30)15(8-33-11(3)29)35-22(23)28-7-13-14(24)6-16(31)27-19-17(13)20(28)26-9-25-19/h6-7,9-10,15,18,22H,8,24H2,1-5H3,(H,25,26,27,31)
InChIKeyXUQJGJFQBUCRSG-UHFFFAOYSA-N
MW501.50 g/mol
LogP1.41
Rot. Bonds6

About [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate

[4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 135879974) has the molecular formula C23H27N5O8 and a molecular weight of 501.50 g/mol. Its IUPAC name is [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate
PubChem CID135879974
Molecular FormulaC23H27N5O8
Molecular Weight501.50 g/mol
Exact Mass501.19
IUPAC Name[4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate
SMILESCC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(OC(=O)C(C)C)C1OC(C)=O
InChIInChI=1S/C23H27N5O8/c1-10(2)21(32)36-23(5)18(34-12(4)30)15(8-33-11(3)29)35-22(23)28-7-13-14(24)6-16(31)27-19-17(13)20(28)26-9-25-19/h6-7,9-10,15,18,22H,8,24H2,1-5H3,(H,25,26,27,31)
InChIKeyXUQJGJFQBUCRSG-UHFFFAOYSA-N
XLogP1.41
TPSA173.43 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate 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 [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate (CID 135879974) is [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate is CC(=O)OCC1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)C(C)(OC(=O)C(C)C)C1OC(C)=O.
What is the InChIKey of [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate?
The InChIKey is XUQJGJFQBUCRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O8/c1-10(2)21(32)36-23(5)18(34-12(4)30)15(8-33-11(3)29)35-22(23)28-7-13-14(24)6-16(31)27-19-17(13)20(28)26-9-25-19/h6-7,9-10,15,18,22H,8,24H2,1-5H3,(H,25,26,27,31).
What are the key properties of [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate?
[4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 501.50 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-(acetyloxymethyl)-2-(12-amino-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-3-yl)-3-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 135879974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).