[(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate

C26H32N6O9 — CID 136505065

IUPAC[(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate
SMILESCC(=O)OC[C@H]1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)[C@](C)(OC(=O)CCN2CCOCC2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H32N6O9/c1-14(33)38-12-18-22(39-15(2)34)26(3,41-20(36)4-5-31-6-8-37-9-7-31)25(40-18)32-11-16-17(27)10-19(35)30-23-21(16)24(32)29-13-28-23/h10-11,13,18,22,25H,4-9,12,27H2,1-3H3,(H,28,29,30,35)/t18-,22-,25?,26-/m1/s1
InChIKeyITKITYOSTSEICR-GDLHBYFXSA-N
MW572.58 g/mol
LogP0.48
Rot. Bonds8

About [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate

[(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate (PubChem CID 136505065) has the molecular formula C26H32N6O9 and a molecular weight of 572.58 g/mol. Its IUPAC name is [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate
PubChem CID136505065
Molecular FormulaC26H32N6O9
Molecular Weight572.58 g/mol
Exact Mass572.22
IUPAC Name[(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate
SMILESCC(=O)OC[C@H]1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)[C@](C)(OC(=O)CCN2CCOCC2)[C@@H]1OC(C)=O
InChIInChI=1S/C26H32N6O9/c1-14(33)38-12-18-22(39-15(2)34)26(3,41-20(36)4-5-31-6-8-37-9-7-31)25(40-18)32-11-16-17(27)10-19(35)30-23-21(16)24(32)29-13-28-23/h10-11,13,18,22,25H,4-9,12,27H2,1-3H3,(H,28,29,30,35)/t18-,22-,25?,26-/m1/s1
InChIKeyITKITYOSTSEICR-GDLHBYFXSA-N
XLogP0.48
TPSA185.90 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate?
The IUPAC name of [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate (CID 136505065) is [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate.
What is the SMILES notation for [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate?
The canonical SMILES for [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate is CC(=O)OC[C@H]1OC(n2cc3c(N)cc(=O)nc4c3c2N=CN4)[C@](C)(OC(=O)CCN2CCOCC2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate?
The InChIKey is ITKITYOSTSEICR-GDLHBYFXSA-N. The full InChI is InChI=1S/C26H32N6O9/c1-14(33)38-12-18-22(39-15(2)34)26(3,41-20(36)4-5-31-6-8-37-9-7-31)25(40-18)32-11-16-17(27)10-19(35)30-23-21(16)24(32)29-13-28-23/h10-11,13,18,22,25H,4-9,12,27H2,1-3H3,(H,28,29,30,35)/t18-,22-,25?,26-/m1/s1.
What are the key properties of [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate?
[(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate has a molecular weight of 572.58 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-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] 3-morpholin-4-ylpropanoate is sourced from PubChem (CID 136505065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).