1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea

C41H59FN2O8 — CID 71461290

IUPAC1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)NCc6ccc(F)cc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C41H59FN2O8/c1-22-11-16-41(49-21-22)23(2)33-31(52-41)18-30-28-10-7-25-17-27(12-14-39(25,3)29(28)13-15-40(30,33)4)50-37-34(36(47)35(46)32(20-45)51-37)44-38(48)43-19-24-5-8-26(42)9-6-24/h5-9,22-23,27-37,45-47H,10-21H2,1-4H3,(H2,43,44,48)/t22-,23+,27+,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,39+,40+,41-/m1/s1
InChIKeyZYNMVXLIAGLDKY-KHKSCPSKSA-N
MW726.93 g/mol
LogP5.18
Rot. Bonds6

About 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea

1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 71461290) has the molecular formula C41H59FN2O8 and a molecular weight of 726.93 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID71461290
Molecular FormulaC41H59FN2O8
Molecular Weight726.93 g/mol
Exact Mass726.43
IUPAC Name1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)NCc6ccc(F)cc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C41H59FN2O8/c1-22-11-16-41(49-21-22)23(2)33-31(52-41)18-30-28-10-7-25-17-27(12-14-39(25,3)29(28)13-15-40(30,33)4)50-37-34(36(47)35(46)32(20-45)51-37)44-38(48)43-19-24-5-8-26(42)9-6-24/h5-9,22-23,27-37,45-47H,10-21H2,1-4H3,(H2,43,44,48)/t22-,23+,27+,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,39+,40+,41-/m1/s1
InChIKeyZYNMVXLIAGLDKY-KHKSCPSKSA-N
XLogP5.18
TPSA138.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 55.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea (CID 71461290) is 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)NCc6ccc(F)cc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is ZYNMVXLIAGLDKY-KHKSCPSKSA-N. The full InChI is InChI=1S/C41H59FN2O8/c1-22-11-16-41(49-21-22)23(2)33-31(52-41)18-30-28-10-7-25-17-27(12-14-39(25,3)29(28)13-15-40(30,33)4)50-37-34(36(47)35(46)32(20-45)51-37)44-38(48)43-19-24-5-8-26(42)9-6-24/h5-9,22-23,27-37,45-47H,10-21H2,1-4H3,(H2,43,44,48)/t22-,23+,27+,28-,29+,30+,31+,32-,33+,34-,35-,36-,37-,39+,40+,41-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 726.93 g/mol, XLogP of 5.18, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 71461290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).