[(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate

C34H39NO7 — CID 10603204

IUPAC[(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(C)(C)O2
InChIInChI=1S/C34H39NO7/c1-18(2)13-26(36)40-32-29-25(42-34(5,6)33(32)41-27(37)14-19(3)4)17-24(39-8)28-30(29)35(7)23-16-21-12-10-9-11-20(21)15-22(23)31(28)38/h9-12,15-19,32-33H,13-14H2,1-8H3/t32-,33-/m1/s1
InChIKeyYFFVAWJLWJBMSD-CZNDPXEESA-N
MW573.69 g/mol
LogP6.61
Rot. Bonds7

About [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate

[(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate (PubChem CID 10603204) has the molecular formula C34H39NO7 and a molecular weight of 573.69 g/mol. Its IUPAC name is [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate
PubChem CID10603204
Molecular FormulaC34H39NO7
Molecular Weight573.69 g/mol
Exact Mass573.27
IUPAC Name[(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(C)(C)O2
InChIInChI=1S/C34H39NO7/c1-18(2)13-26(36)40-32-29-25(42-34(5,6)33(32)41-27(37)14-19(3)4)17-24(39-8)28-30(29)35(7)23-16-21-12-10-9-11-20(21)15-22(23)31(28)38/h9-12,15-19,32-33H,13-14H2,1-8H3/t32-,33-/m1/s1
InChIKeyYFFVAWJLWJBMSD-CZNDPXEESA-N
XLogP6.61
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.61
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)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate?
The IUPAC name of [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate (CID 10603204) is [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate.
What is the SMILES notation for [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate?
The canonical SMILES for [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(C)(C)O2.
What is the InChIKey of [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate?
The InChIKey is YFFVAWJLWJBMSD-CZNDPXEESA-N. The full InChI is InChI=1S/C34H39NO7/c1-18(2)13-26(36)40-32-29-25(42-34(5,6)33(32)41-27(37)14-19(3)4)17-24(39-8)28-30(29)35(7)23-16-21-12-10-9-11-20(21)15-22(23)31(28)38/h9-12,15-19,32-33H,13-14H2,1-8H3/t32-,33-/m1/s1.
What are the key properties of [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate?
[(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate has a molecular weight of 573.69 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-11-methoxy-2,7,7-trimethyl-6-(3-methylbutanoyloxy)-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-5-yl] 3-methylbutanoate is sourced from PubChem (CID 10603204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).