[(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate

C33H29NO7 — CID 10769038

IUPAC[(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2
InChIInChI=1S/C33H29NO7/c1-18(35)39-30-27-25(41-33(2,3)31(30)40-32(37)19-11-7-6-8-12-19)17-24(38-5)26-28(27)34(4)23-16-21-14-10-9-13-20(21)15-22(23)29(26)36/h6-17,30-31H,1-5H3/t30-,31-/m1/s1
InChIKeyLJVDDWUFCWWFKF-FIRIVFDPSA-N
MW551.60 g/mol
LogP5.85
Rot. Bonds4

About [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate

[(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate (PubChem CID 10769038) has the molecular formula C33H29NO7 and a molecular weight of 551.60 g/mol. Its IUPAC name is [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate.

Molecular Properties

Compound Name[(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate
PubChem CID10769038
Molecular FormulaC33H29NO7
Molecular Weight551.60 g/mol
Exact Mass551.19
IUPAC Name[(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2
InChIInChI=1S/C33H29NO7/c1-18(35)39-30-27-25(41-33(2,3)31(30)40-32(37)19-11-7-6-8-12-19)17-24(38-5)26-28(27)34(4)23-16-21-14-10-9-13-20(21)15-22(23)29(26)36/h6-17,30-31H,1-5H3/t30-,31-/m1/s1
InChIKeyLJVDDWUFCWWFKF-FIRIVFDPSA-N
XLogP5.85
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate?
The IUPAC name of [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate (CID 10769038) is [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate.
What is the SMILES notation for [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate?
The canonical SMILES for [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2.
What is the InChIKey of [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate?
The InChIKey is LJVDDWUFCWWFKF-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H29NO7/c1-18(35)39-30-27-25(41-33(2,3)31(30)40-32(37)19-11-7-6-8-12-19)17-24(38-5)26-28(27)34(4)23-16-21-14-10-9-13-20(21)15-22(23)29(26)36/h6-17,30-31H,1-5H3/t30-,31-/m1/s1.
What are the key properties of [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate?
[(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate has a molecular weight of 551.60 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-5-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-6-yl] benzoate is sourced from PubChem (CID 10769038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).