[(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate

C88H98O21S — CID 118018212

About [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate

[(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate (PubChem CID 118018212) has the molecular formula C88H98O21S and a molecular weight of 1523.80 g/mol. Its IUPAC name is [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate
• PubChem CID: 118018212
• Molecular Formula: C88H98O21S
• Molecular Weight: 1523.80 g/mol
• Exact Mass: 1522.63
• IUPAC Name: [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate
• SMILES: CC1O[C@@H](O[C@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3OC(C)[C@H](OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)C(COS)O[C@H]2O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@@H](OC(=O)c2ccccc2)C(C)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C88H98O21S/c1-50-40-45-88(95-48-50)52(3)68-66(109-88)47-65-63-39-38-61-46-62(41-43-86(61,6)64(63)42-44-87(65,68)7)99-85-76(108-83-70(102-78(90)56-28-16-9-17-29-56)51(2)69(53(4)97-83)101-77(89)55-26-14-8-15-27-55)74(105-81(93)59-34-22-12-23-35-59)72(67(100-85)49-96-110)107-84-75(106-82(94)60-36-24-13-25-37-60)73(104-80(92)58-32-20-11-21-33-58)71(54(5)98-84)103-79(91)57-30-18-10-19-31-57/h8-38,50-54,62-76,83-85,110H,39-49H2,1-7H3/t50-,51?,52+,53?,54?,62+,63-,64+,65+,66+,67?,68+,69-,70+,71+,72-,73?,74?,75+,76+,83+,84+,85-,86+,87+,88-/m1/s1
• InChIKey: DCQINRJHRMNQNA-CZIIXSMHSA-N
• XLogP: 14.57
• TPSA: 240.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.80
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate?

The IUPAC name of [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate (CID 118018212) is [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate.

What is the SMILES notation for [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate?

The canonical SMILES for [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate is CC1O[C@@H](O[C@H]2C(OC(=O)c3ccccc3)[C@H](O[C@@H]3OC(C)[C@H](OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)C(COS)O[C@H]2O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@@H](OC(=O)c2ccccc2)C(C)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate?

The InChIKey is DCQINRJHRMNQNA-CZIIXSMHSA-N. The full InChI is InChI=1S/C88H98O21S/c1-50-40-45-88(95-48-50)52(3)68-66(109-88)47-65-63-39-38-61-46-62(41-43-86(61,6)64(63)42-44-87(65,68)7)99-85-76(108-83-70(102-78(90)56-28-16-9-17-29-56)51(2)69(53(4)97-83)101-77(89)55-26-14-8-15-27-55)74(105-81(93)59-34-22-12-23-35-59)72(67(100-85)49-96-110)107-84-75(106-82(94)60-36-24-13-25-37-60)73(104-80(92)58-32-20-11-21-33-58)71(54(5)98-84)103-79(91)57-30-18-10-19-31-57/h8-38,50-54,62-76,83-85,110H,39-49H2,1-7H3/t50-,51?,52+,53?,54?,62+,63-,64+,65+,66+,67?,68+,69-,70+,71+,72-,73?,74?,75+,76+,83+,84+,85-,86+,87+,88-/m1/s1.

What are the key properties of [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate?

[(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate has a molecular weight of 1523.80 g/mol, XLogP of 14.57, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-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]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate is sourced from PubChem (CID 118018212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).