[(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

C80H98O17Si — CID 11491840

About [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 11491840) has the molecular formula C80H98O17Si and a molecular weight of 1359.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 11491840
• Molecular Formula: C80H98O17Si
• Molecular Weight: 1359.73 g/mol
• Exact Mass: 1358.66
• IUPAC Name: [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C[C@H](CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](O)[C@H](OC(=O)c7ccccc7)[C@H]6O[C@@H]6O[C@@H](C)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C80H98O17Si/c1-48(46-88-98(9,10)78(4,5)6)36-39-61-49(2)64-62(91-61)45-60-58-38-37-56-44-57(40-42-79(56,7)59(58)41-43-80(60,64)8)90-77-69(67(94-73(84)53-30-20-13-21-31-53)65(81)63(92-77)47-87-71(82)51-26-16-11-17-27-51)97-76-70(96-75(86)55-34-24-15-25-35-55)68(95-74(85)54-32-22-14-23-33-54)66(50(3)89-76)93-72(83)52-28-18-12-19-29-52/h11-35,37,48-50,57-70,76-77,81H,36,38-47H2,1-10H3/t48-,49-,50+,57+,58-,59+,60+,61-,62+,63-,64+,65-,66+,67+,68-,69-,70-,76+,77-,79+,80+/m1/s1
• InChIKey: FZVBMWIUJHWXQT-LRAXOEBZSA-N
• XLogP: 14.38
• TPSA: 207.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.73
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 11491840) is [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is C[C@H](CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](COC(=O)c7ccccc7)[C@@H](O)[C@H](OC(=O)c7ccccc7)[C@H]6O[C@@H]6O[C@@H](C)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c7ccccc7)[C@H]6OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is FZVBMWIUJHWXQT-LRAXOEBZSA-N. The full InChI is InChI=1S/C80H98O17Si/c1-48(46-88-98(9,10)78(4,5)6)36-39-61-49(2)64-62(91-61)45-60-58-38-37-56-44-57(40-42-79(56,7)59(58)41-43-80(60,64)8)90-77-69(67(94-73(84)53-30-20-13-21-31-53)65(81)63(92-77)47-87-71(82)51-26-16-11-17-27-51)97-76-70(96-75(86)55-34-24-15-25-35-55)68(95-74(85)54-32-22-14-23-33-54)66(50(3)89-76)93-72(83)52-28-18-12-19-29-52/h11-35,37,48-50,57-70,76-77,81H,36,38-47H2,1-10H3/t48-,49-,50+,57+,58-,59+,60+,61-,62+,63-,64+,65-,66+,67+,68-,69-,70-,76+,77-,79+,80+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1359.73 g/mol, XLogP of 14.38, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11491840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).