5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

C32H33NO10 — CID 90989097

IUPAC5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)(O)CC(=O)O)C(C)(C)O2
InChIInChI=1S/C32H33NO10/c1-16(34)41-29-26-22(43-31(2,3)30(29)42-24(37)15-32(4,39)14-23(35)36)13-21(40-6)25-27(26)33(5)20-12-18-10-8-7-9-17(18)11-19(20)28(25)38/h7-13,29-30,39H,14-15H2,1-6H3,(H,35,36)/t29-,30-,32?/m0/s1
InChIKeyXYFZDFUOCDUQQZ-XNVRKLAPSA-N
MW591.61 g/mol
LogP4.16
Rot. Bonds7

About 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 90989097) has the molecular formula C32H33NO10 and a molecular weight of 591.61 g/mol. Its IUPAC name is 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID90989097
Molecular FormulaC32H33NO10
Molecular Weight591.61 g/mol
Exact Mass591.21
IUPAC Name5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)(O)CC(=O)O)C(C)(C)O2
InChIInChI=1S/C32H33NO10/c1-16(34)41-29-26-22(43-31(2,3)30(29)42-24(37)15-32(4,39)14-23(35)36)13-21(40-6)25-27(26)33(5)20-12-18-10-8-7-9-17(18)11-19(20)28(25)38/h7-13,29-30,39H,14-15H2,1-6H3,(H,35,36)/t29-,30-,32?/m0/s1
InChIKeyXYFZDFUOCDUQQZ-XNVRKLAPSA-N
XLogP4.16
TPSA150.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 90989097) is 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)(O)CC(=O)O)C(C)(C)O2.
What is the InChIKey of 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
The InChIKey is XYFZDFUOCDUQQZ-XNVRKLAPSA-N. The full InChI is InChI=1S/C32H33NO10/c1-16(34)41-29-26-22(43-31(2,3)30(29)42-24(37)15-32(4,39)14-23(35)36)13-21(40-6)25-27(26)33(5)20-12-18-10-8-7-9-17(18)11-19(20)28(25)38/h7-13,29-30,39H,14-15H2,1-6H3,(H,35,36)/t29-,30-,32?/m0/s1.
What are the key properties of 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid?
5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 591.61 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5S,6S)-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]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 90989097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).