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

C37H49NO6 — CID 162794466

IUPAC5-[(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
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@@H](C[C@H](Cc4ccccc4)C[C@H]3[C@@H](O)C[C@@H]3CCCC34CCCC4)[C@H]2[C@@H]1C
InChIInChI=1S/C37H49NO6/c1-23-32-29-20-25(18-24-10-4-3-5-11-24)19-28(30(40)21-26-12-8-16-37(26)14-6-7-15-37)38(29)17-9-13-31(32)43-33(23)35-34(42-2)27(22-39)36(41)44-35/h3-5,10-11,13,23,25-26,28-30,32,39-40H,6-9,12,14-22H2,1-2H3/t23-,25+,26-,28-,29-,30-,32+/m0/s1
InChIKeyPIDLOTLNRJBNFJ-DXSNPZMBSA-N
MW603.80 g/mol
LogP6.02
Rot. Bonds7

About 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

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 (PubChem CID 162794466) has the molecular formula C37H49NO6 and a molecular weight of 603.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID162794466
Molecular FormulaC37H49NO6
Molecular Weight603.80 g/mol
Exact Mass603.36
IUPAC Name5-[(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
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@@H](C[C@H](Cc4ccccc4)C[C@H]3[C@@H](O)C[C@@H]3CCCC34CCCC4)[C@H]2[C@@H]1C
InChIInChI=1S/C37H49NO6/c1-23-32-29-20-25(18-24-10-4-3-5-11-24)19-28(30(40)21-26-12-8-16-37(26)14-6-7-15-37)38(29)17-9-13-31(32)43-33(23)35-34(42-2)27(22-39)36(41)44-35/h3-5,10-11,13,23,25-26,28-30,32,39-40H,6-9,12,14-22H2,1-2H3/t23-,25+,26-,28-,29-,30-,32+/m0/s1
InChIKeyPIDLOTLNRJBNFJ-DXSNPZMBSA-N
XLogP6.02
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162791613
(5Z)-5-[(1S,2R,3S,11S,13R)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162791182
(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-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one
CID 163178181
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
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
1-(3-benzyl-1-methylcyclohexyl)-2-oxopyrrolidine-3-carboxylic acid
CID 69483103
2-amino-1-(3-benzyl-2-methylpyrrolidin-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120991565
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=C(CO)C(=O)OC1=C1OC2=CCCN3[C@@H](C[C@H](Cc4ccccc4)C[C@H]3[C@@H](O)C[C@@H]3CCCC34CCCC4)[C@H]2[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is PIDLOTLNRJBNFJ-DXSNPZMBSA-N. The full InChI is InChI=1S/C37H49NO6/c1-23-32-29-20-25(18-24-10-4-3-5-11-24)19-28(30(40)21-26-12-8-16-37(26)14-6-7-15-37)38(29)17-9-13-31(32)43-33(23)35-34(42-2)27(22-39)36(41)44-35/h3-5,10-11,13,23,25-26,28-30,32,39-40H,6-9,12,14-22H2,1-2H3/t23-,25+,26-,28-,29-,30-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.80 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162794466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).