[(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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

C46H66FNO15 — CID 73348158

About [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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

[(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 73348158) has the molecular formula C46H66FNO15 and a molecular weight of 892.02 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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: [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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: 73348158
• Molecular Formula: C46H66FNO15
• Molecular Weight: 892.02 g/mol
• Exact Mass: 891.44
• IUPAC Name: [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[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@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C46H66FNO15/c1-21-11-14-46(58-19-21)22(2)33-30(63-46)16-26-25-10-9-23-15-24(12-13-44(23,3)34(25)29(50)17-45(26,33)4)59-41-39(55)37(53)40(31(18-49)60-41)62-42-38(54)36(52)35(51)32(61-42)20-57-43(56)48-28-8-6-5-7-27(28)47/h5-8,21-26,30-42,49,51-55H,9-20H2,1-4H3,(H,48,56)/t21-,22+,23+,24+,25+,26+,30+,31+,32+,33+,34-,35-,36+,37-,38+,39+,40-,41-,42+,44+,45+,46-/m1/s1
• InChIKey: NHHYVMFOPIGKEZ-XUNMUKFZSA-N
• XLogP: 3.02
• TPSA: 232.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.02
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 73348158) is [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[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@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 NHHYVMFOPIGKEZ-XUNMUKFZSA-N. The full InChI is InChI=1S/C46H66FNO15/c1-21-11-14-46(58-19-21)22(2)33-30(63-46)16-26-25-10-9-23-15-24(12-13-44(23,3)34(25)29(50)17-45(26,33)4)59-41-39(55)37(53)40(31(18-49)60-41)62-42-38(54)36(52)35(51)32(61-42)20-57-43(56)48-28-8-6-5-7-27(28)47/h5-8,21-26,30-42,49,51-55H,9-20H2,1-4H3,(H,48,56)/t21-,22+,23+,24+,25+,26+,30+,31+,32+,33+,34-,35-,36+,37-,38+,39+,40-,41-,42+,44+,45+,46-/m1/s1.

What are the key properties of [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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?

[(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 892.02 g/mol, XLogP of 3.02, 8 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6S)-6-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,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 73348158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).