[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate

C53H70F2N2O16 — CID 10772393

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate (PubChem CID 10772393) has the molecular formula C53H70F2N2O16 and a molecular weight of 1029.14 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
• PubChem CID: 10772393
• Molecular Formula: C53H70F2N2O16
• Molecular Weight: 1029.14 g/mol
• Exact Mass: 1028.47
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate
• SMILES: CC1C2C(C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](COC(=O)Nc7ccccc7F)[C@@H](O[C@@H]7O[C@H](COC(=O)Nc8ccccc8F)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2
• InChI: InChI=1S/C53H70F2N2O16/c1-25-15-18-53(68-22-25)26(2)39-36(73-53)20-30-29-14-13-27-19-28(16-17-51(27,3)40(29)35(58)21-52(30,39)4)69-47-45(63)43(61)46(38(71-47)24-67-50(65)57-34-12-8-6-10-32(34)55)72-48-44(62)42(60)41(59)37(70-48)23-66-49(64)56-33-11-7-5-9-31(33)54/h5-12,25-30,36-48,59-63H,13-24H2,1-4H3,(H,56,64)(H,57,65)/t25-,26?,27+,28+,29+,30+,36?,37-,38-,39?,40-,41-,42+,43-,44-,45-,46-,47-,48+,51+,52+,53-/m1/s1
• InChIKey: PUCHMYIZQGQBIE-YGNRSMSMSA-N
• XLogP: 5.41
• TPSA: 250.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1029.14
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate (CID 10772393) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate is CC1C2C(C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](COC(=O)Nc7ccccc7F)[C@@H](O[C@@H]7O[C@H](COC(=O)Nc8ccccc8F)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C(=O)C[C@]23C)O[C@]12CC[C@@H](C)CO2.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?

The InChIKey is PUCHMYIZQGQBIE-YGNRSMSMSA-N. The full InChI is InChI=1S/C53H70F2N2O16/c1-25-15-18-53(68-22-25)26(2)39-36(73-53)20-30-29-14-13-27-19-28(16-17-51(27,3)40(29)35(58)21-52(30,39)4)69-47-45(63)43(61)46(38(71-47)24-67-50(65)57-34-12-8-6-10-32(34)55)72-48-44(62)42(60)41(59)37(70-48)23-66-49(64)56-33-11-7-5-9-31(33)54/h5-12,25-30,36-48,59-63H,13-24H2,1-4H3,(H,56,64)(H,57,65)/t25-,26?,27+,28+,29+,30+,36?,37-,38-,39?,40-,41-,42+,43-,44-,45-,46-,47-,48+,51+,52+,53-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate?

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate has a molecular weight of 1029.14 g/mol, XLogP of 5.41, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-2-[(2-fluorophenyl)carbamoyloxymethyl]-4,5-dihydroxy-6-[(1S,2S,5'R,6R,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 10772393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).