(5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

C32H43NO5 — CID 162791167

IUPAC(5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@@H](C[C@@H](Cc4ccccc4)C[C@H]3[C@@H](O)CCC(C)C)[C@H]2[C@@H]1C
InChIInChI=1S/C32H43NO5/c1-19(2)13-14-26(34)24-17-23(16-22-10-7-6-8-11-22)18-25-28-20(3)30(37-27(28)12-9-15-33(24)25)31-29(36-5)21(4)32(35)38-31/h6-8,10-12,19-20,23-26,28,34H,9,13-18H2,1-5H3/b31-30+/t20-,23-,24-,25-,26-,28+/m0/s1
InChIKeyFODZFLQQLFGKHZ-OACMKAMESA-N
MW521.70 g/mol
LogP5.73
Rot. Bonds7

About (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

(5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162791167) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID162791167
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name(5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@@H](C[C@@H](Cc4ccccc4)C[C@H]3[C@@H](O)CCC(C)C)[C@H]2[C@@H]1C
InChIInChI=1S/C32H43NO5/c1-19(2)13-14-26(34)24-17-23(16-22-10-7-6-8-11-22)18-25-28-20(3)30(37-27(28)12-9-15-33(24)25)31-29(36-5)21(4)32(35)38-31/h6-8,10-12,19-20,23-26,28,34H,9,13-18H2,1-5H3/b31-30+/t20-,23-,24-,25-,26-,28+/m0/s1
InChIKeyFODZFLQQLFGKHZ-OACMKAMESA-N
XLogP5.73
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162791167) is (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is COC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@@H](C[C@@H](Cc4ccccc4)C[C@H]3[C@@H](O)CCC(C)C)[C@H]2[C@@H]1C.
What is the InChIKey of (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is FODZFLQQLFGKHZ-OACMKAMESA-N. The full InChI is InChI=1S/C32H43NO5/c1-19(2)13-14-26(34)24-17-23(16-22-10-7-6-8-11-22)18-25-28-20(3)30(37-27(28)12-9-15-33(24)25)31-29(36-5)21(4)32(35)38-31/h6-8,10-12,19-20,23-26,28,34H,9,13-18H2,1-5H3/b31-30+/t20-,23-,24-,25-,26-,28+/m0/s1.
What are the key properties of (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
(5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 521.70 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1S,2R,3S,11S,13R)-13-benzyl-11-[(1S)-1-hydroxy-4-methylpentyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 162791167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).