5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

C31H39NO5 — CID 162794479

IUPAC5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCC[C@H](O)[C@H]1[C@@H]2CC[C@H](c3ccccc3)[C@H]2C[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(C)=C1OC)[C@H]3C
InChIInChI=1S/C31H39NO5/c1-5-24(33)27-21-14-13-20(19-10-7-6-8-11-19)22(21)16-23-26-17(2)29(36-25(26)12-9-15-32(23)27)30-28(35-4)18(3)31(34)37-30/h6-8,10-12,17,20-24,26-27,33H,5,9,13-16H2,1-4H3/t17-,20+,21+,22+,23+,24-,26+,27+/m0/s1
InChIKeyDZYBEBKFWODSBU-GBZYFYDWSA-N
MW505.66 g/mol
LogP5.27
Rot. Bonds4

About 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162794479) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID162794479
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCC[C@H](O)[C@H]1[C@@H]2CC[C@H](c3ccccc3)[C@H]2C[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(C)=C1OC)[C@H]3C
InChIInChI=1S/C31H39NO5/c1-5-24(33)27-21-14-13-20(19-10-7-6-8-11-19)22(21)16-23-26-17(2)29(36-25(26)12-9-15-32(23)27)30-28(35-4)18(3)31(34)37-30/h6-8,10-12,17,20-24,26-27,33H,5,9,13-16H2,1-4H3/t17-,20+,21+,22+,23+,24-,26+,27+/m0/s1
InChIKeyDZYBEBKFWODSBU-GBZYFYDWSA-N
XLogP5.27
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one with MolForge

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Related Compounds

(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162794351
3-(hydroxymethyl)-5-[(1R,2R,3R,11R,12R,15S,16R)-3-(hydroxymethyl)-11-[(S)-hydroxy-[(1S,5S)-5-methylcyclohex-2-en-1-yl]methyl]-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
CID 163144434
(5E)-4-methoxy-3-methyl-5-[(1S,2R,3S,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridec-6-en-4-ylidene]furan-2-one
CID 163025247
5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 162855363
5-[(1R,2S,3R,11S,12S,15S,16S)-11-[(S)-[(1S,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 163140382
5-[(1S,2R,3S,11S,13S)-13-benzyl-11-[(1S)-1-hydroxy-2-[(4S)-spiro[4.4]nonan-4-yl]ethyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 162794466
5-[13-(1-hydroxy-5-methylhexyl)-3-methyl-5-oxa-14-azatetracyclo[10.2.2.02,6.09,14]hexadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162810011
5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 163117104
(5Z)-5-[(1S,4R)-9-[(2R)-2-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
CID 46889719
5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one
CID 163168244
5-[11-(1-hydroxy-4-methylpentyl)-3-methyl-5-oxa-10-azatetracyclo[6.6.2.01,10.02,6]hexadeca-6,15-dien-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162807227
(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
CID 10336084

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162794479) is 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is CC[C@H](O)[C@H]1[C@@H]2CC[C@H](c3ccccc3)[C@H]2C[C@@H]2[C@@H]3C(=CCCN12)OC(=C1OC(=O)C(C)=C1OC)[C@H]3C.
What is the InChIKey of 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is DZYBEBKFWODSBU-GBZYFYDWSA-N. The full InChI is InChI=1S/C31H39NO5/c1-5-24(33)27-21-14-13-20(19-10-7-6-8-11-19)22(21)16-23-26-17(2)29(36-25(26)12-9-15-32(23)27)30-28(35-4)18(3)31(34)37-30/h6-8,10-12,17,20-24,26-27,33H,5,9,13-16H2,1-4H3/t17-,20+,21+,22+,23+,24-,26+,27+/m0/s1.
What are the key properties of 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 505.66 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,3S,11R,12R,15S,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenyl-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 162794479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).