2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione

C34H42N2O5 — CID 23645182

IUPAC2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione
SMILESCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OCCCCCCCCCCN4C(=O)c5ccccc5C4=O)ccc(c23)C1
InChIInChI=1S/C34H42N2O5/c1-35-20-18-34-17-16-25(37)22-29(34)41-31-28(15-14-24(23-35)30(31)34)40-21-11-7-5-3-2-4-6-10-19-36-32(38)26-12-8-9-13-27(26)33(36)39/h8-9,12-17,25,29,37H,2-7,10-11,18-23H2,1H3/t25-,29-,34-/m0/s1
InChIKeyNHPLNKJBBLFCJG-FNMAWYSCSA-N
MW558.72 g/mol
LogP5.64
Rot. Bonds12

About 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione

2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione (PubChem CID 23645182) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione
PubChem CID23645182
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione
SMILESCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OCCCCCCCCCCN4C(=O)c5ccccc5C4=O)ccc(c23)C1
InChIInChI=1S/C34H42N2O5/c1-35-20-18-34-17-16-25(37)22-29(34)41-31-28(15-14-24(23-35)30(31)34)40-21-11-7-5-3-2-4-6-10-19-36-32(38)26-12-8-9-13-27(26)33(36)39/h8-9,12-17,25,29,37H,2-7,10-11,18-23H2,1H3/t25-,29-,34-/m0/s1
InChIKeyNHPLNKJBBLFCJG-FNMAWYSCSA-N
XLogP5.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione?
The IUPAC name of 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione (CID 23645182) is 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione?
The canonical SMILES for 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione is CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OCCCCCCCCCCN4C(=O)c5ccccc5C4=O)ccc(c23)C1.
What is the InChIKey of 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione?
The InChIKey is NHPLNKJBBLFCJG-FNMAWYSCSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-35-20-18-34-17-16-25(37)22-29(34)41-31-28(15-14-24(23-35)30(31)34)40-21-11-7-5-3-2-4-6-10-19-36-32(38)26-12-8-9-13-27(26)33(36)39/h8-9,12-17,25,29,37H,2-7,10-11,18-23H2,1H3/t25-,29-,34-/m0/s1.
What are the key properties of 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione?
2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione has a molecular weight of 558.72 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[[(1S,12S,14R)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy]decyl]isoindole-1,3-dione is sourced from PubChem (CID 23645182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).