4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid

C32H33NO9 — CID 70027054

IUPAC4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)CCC(=O)O)C(C)(C)O2
InChIInChI=1S/C32H33NO9/c1-16(2)31(38)41-29-26-22(42-32(3,4)30(29)40-24(36)12-11-23(34)35)15-21(39-6)25-27(26)33(5)20-14-18-10-8-7-9-17(18)13-19(20)28(25)37/h7-10,13-16,29-30H,11-12H2,1-6H3,(H,34,35)/t29-,30-/m0/s1
InChIKeyTZOYCDWFYBCFLS-KYJUHHDHSA-N
MW575.61 g/mol
LogP5.04
Rot. Bonds7

About 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid

4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid (PubChem CID 70027054) has the molecular formula C32H33NO9 and a molecular weight of 575.61 g/mol. Its IUPAC name is 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid
PubChem CID70027054
Molecular FormulaC32H33NO9
Molecular Weight575.61 g/mol
Exact Mass575.22
IUPAC Name4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)CCC(=O)O)C(C)(C)O2
InChIInChI=1S/C32H33NO9/c1-16(2)31(38)41-29-26-22(42-32(3,4)30(29)40-24(36)12-11-23(34)35)15-21(39-6)25-27(26)33(5)20-14-18-10-8-7-9-17(18)13-19(20)28(25)37/h7-10,13-16,29-30H,11-12H2,1-6H3,(H,34,35)/t29-,30-/m0/s1
InChIKeyTZOYCDWFYBCFLS-KYJUHHDHSA-N
XLogP5.04
TPSA130.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid (CID 70027054) is 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(=O)C(C)C)[C@H](OC(=O)CCC(=O)O)C(C)(C)O2.
What is the InChIKey of 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid?
The InChIKey is TZOYCDWFYBCFLS-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H33NO9/c1-16(2)31(38)41-29-26-22(42-32(3,4)30(29)40-24(36)12-11-23(34)35)15-21(39-6)25-27(26)33(5)20-14-18-10-8-7-9-17(18)13-19(20)28(25)37/h7-10,13-16,29-30H,11-12H2,1-6H3,(H,34,35)/t29-,30-/m0/s1.
What are the key properties of 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid?
4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid has a molecular weight of 575.61 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S,6S)-11-methoxy-2,7,7-trimethyl-5-(2-methylpropanoyloxy)-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]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 70027054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).