2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid

C46H64O15S — CID 118051942

About 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid

2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid (PubChem CID 118051942) has the molecular formula C46H64O15S and a molecular weight of 889.07 g/mol. Its IUPAC name is 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid
• PubChem CID: 118051942
• Molecular Formula: C46H64O15S
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.40
• IUPAC Name: 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid
• SMILES: C=C1C[C@H](C[C@@H]2O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2O[C@@H](CC[C@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](C(C)C(=O)O)CC[C@@H]3O[C@H]6[C@H]5O4)CC2=C)C1
• InChI: InChI=1S/C46H64O15S/c1-24-16-28(54-30(17-24)20-36-32(23-62(51,52)31-8-6-5-7-9-31)39(53-4)37(56-36)19-27(48)22-47)10-11-33-25(2)18-29(55-33)14-15-46-21-38-41(60-46)42-43(59-38)44(61-46)40-35(58-42)13-12-34(57-40)26(3)45(49)50/h5-9,26-30,32-44,47-48H,1-2,10-23H2,3-4H3,(H,49,50)/t26?,27-,28-,29-,30+,32-,33-,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,46+/m0/s1
• InChIKey: JUXHRJBUMBVFAM-NVHSCPONSA-N
• XLogP: 4.06
• TPSA: 194.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid?

The IUPAC name of 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid (CID 118051942) is 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid.

What is the SMILES notation for 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid?

The canonical SMILES for 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid is C=C1C[C@H](C[C@@H]2O[C@H](C[C@H](O)CO)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CC[C@@H]2O[C@@H](CC[C@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](C(C)C(=O)O)CC[C@@H]3O[C@H]6[C@H]5O4)CC2=C)C1.

What is the InChIKey of 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid?

The InChIKey is JUXHRJBUMBVFAM-NVHSCPONSA-N. The full InChI is InChI=1S/C46H64O15S/c1-24-16-28(54-30(17-24)20-36-32(23-62(51,52)31-8-6-5-7-9-31)39(53-4)37(56-36)19-27(48)22-47)10-11-33-25(2)18-29(55-33)14-15-46-21-38-41(60-46)42-43(59-38)44(61-46)40-35(58-42)13-12-34(57-40)26(3)45(49)50/h5-9,26-30,32-44,47-48H,1-2,10-23H2,3-4H3,(H,49,50)/t26?,27-,28-,29-,30+,32-,33-,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,46+/m0/s1.

What are the key properties of 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid?

2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid has a molecular weight of 889.07 g/mol, XLogP of 4.06, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,4R,7S,9R,10S,12R,14R,16R)-12-[2-[(2S,5S)-5-[2-[(2S,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]methyl]-4-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propanoic acid is sourced from PubChem (CID 118051942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).