[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C74H82O17 — CID 11355337

About [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 11355337) has the molecular formula C74H82O17 and a molecular weight of 1243.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 11355337
• Molecular Formula: C74H82O17
• Molecular Weight: 1243.45 g/mol
• Exact Mass: 1242.56
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: 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]7CO[C@@H](c8ccccc8)O[C@@H]7[C@H](O[C@@H]7O[C@H](COC(=O)c8ccccc8)[C@@H](OC(=O)c8ccccc8)[C@H](OC(=O)c8ccccc8)[C@H]7OC(=O)c7ccccc7)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C74H82O17/c1-43-32-37-74(82-40-43)44(2)58-55(91-74)39-54-52-31-30-50-38-51(33-35-72(50,3)53(52)34-36-73(54,58)4)83-70-59(75)62(60-57(84-70)42-81-69(89-60)49-28-18-9-19-29-49)90-71-64(88-68(79)48-26-16-8-17-27-48)63(87-67(78)47-24-14-7-15-25-47)61(86-66(77)46-22-12-6-13-23-46)56(85-71)41-80-65(76)45-20-10-5-11-21-45/h5-30,43-44,51-64,69-71,75H,31-42H2,1-4H3/t43-,44+,51+,52-,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63+,64-,69-,70-,71+,72+,73+,74-/m1/s1
• InChIKey: BUZBVVLPMRSMRY-LLZZTEQKSA-N
• XLogP: 11.58
• TPSA: 199.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.45
LogP ≤ 5	11.58
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 11355337) is [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate 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]7CO[C@@H](c8ccccc8)O[C@@H]7[C@H](O[C@@H]7O[C@H](COC(=O)c8ccccc8)[C@@H](OC(=O)c8ccccc8)[C@H](OC(=O)c8ccccc8)[C@H]7OC(=O)c7ccccc7)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is BUZBVVLPMRSMRY-LLZZTEQKSA-N. The full InChI is InChI=1S/C74H82O17/c1-43-32-37-74(82-40-43)44(2)58-55(91-74)39-54-52-31-30-50-38-51(33-35-72(50,3)53(52)34-36-73(54,58)4)83-70-59(75)62(60-57(84-70)42-81-69(89-60)49-28-18-9-19-29-49)90-71-64(88-68(79)48-26-16-8-17-27-48)63(87-67(78)47-24-14-7-15-25-47)61(86-66(77)46-22-12-6-13-23-46)56(85-71)41-80-65(76)45-20-10-5-11-21-45/h5-30,43-44,51-64,69-71,75H,31-42H2,1-4H3/t43-,44+,51+,52-,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63+,64-,69-,70-,71+,72+,73+,74-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 1243.45 g/mol, XLogP of 11.58, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(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-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11355337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).